(16E,17Z)-15-[2-chloro-7-ethenyl-6-[(Z)-prop-1-enyl]thieno[2,3-b]pyrazin-3-yl]-16,17-di(ethylidene)-12-thia-15-azahexacyclo[11.11.0.02,11.03,8.014,18.019,24]tetracosa-1(13),2(11),3,5,7,9,14(18),19,21,23-decaene;ethane

C41H38ClN3S2 — CID 145390836

IUPAC(16E,17Z)-15-[2-chloro-7-ethenyl-6-[(Z)-prop-1-enyl]thieno[2,3-b]pyrazin-3-yl]-16,17-di(ethylidene)-12-thia-15-azahexacyclo[11.11.0.02,11.03,8.014,18.019,24]tetracosa-1(13),2(11),3,5,7,9,14(18),19,21,23-decaene;ethane
SMILESC=Cc1c(/C=C\C)sc2nc(-n3c(=C/C)/c(=C\C)c4c5ccccc5c5c(sc6ccc7ccccc7c65)c43)c(Cl)nc12.CC.CC
InChIInChI=1S/C37H26ClN3S2.2C2H6/c1-5-13-27-22(7-3)32-37(43-27)40-36(35(38)39-32)41-26(8-4)21(6-2)29-24-16-11-12-17-25(24)31-30-23-15-10-9-14-20(23)18-19-28(30)42-34(31)33(29)41;2*1-2/h5-19H,3H2,1-2,4H3;2*1-2H3/b13-5-,21-6+,26-8+;;
InChIKeyGJVWLMFOVWFMKY-SOZWEOJGSA-N
MW672.36 g/mol
LogP12.29
Rot. Bonds3

About (16E,17Z)-15-[2-chloro-7-ethenyl-6-[(Z)-prop-1-enyl]thieno[2,3-b]pyrazin-3-yl]-16,17-di(ethylidene)-12-thia-15-azahexacyclo[11.11.0.02,11.03,8.014,18.019,24]tetracosa-1(13),2(11),3,5,7,9,14(18),19,21,23-decaene;ethane

(16E,17Z)-15-[2-chloro-7-ethenyl-6-[(Z)-prop-1-enyl]thieno[2,3-b]pyrazin-3-yl]-16,17-di(ethylidene)-12-thia-15-azahexacyclo[11.11.0.02,11.03,8.014,18.019,24]tetracosa-1(13),2(11),3,5,7,9,14(18),19,21,23-decaene;ethane (PubChem CID 145390836) has the molecular formula C41H38ClN3S2 and a molecular weight of 672.36 g/mol. Its IUPAC name is (16E,17Z)-15-[2-chloro-7-ethenyl-6-[(Z)-prop-1-enyl]thieno[2,3-b]pyrazin-3-yl]-16,17-di(ethylidene)-12-thia-15-azahexacyclo[11.11.0.02,11.03,8.014,18.019,24]tetracosa-1(13),2(11),3,5,7,9,14(18),19,21,23-decaene;ethane.

Molecular Properties

Compound Name(16E,17Z)-15-[2-chloro-7-ethenyl-6-[(Z)-prop-1-enyl]thieno[2,3-b]pyrazin-3-yl]-16,17-di(ethylidene)-12-thia-15-azahexacyclo[11.11.0.02,11.03,8.014,18.019,24]tetracosa-1(13),2(11),3,5,7,9,14(18),19,21,23-decaene;ethane
PubChem CID145390836
Molecular FormulaC41H38ClN3S2
Molecular Weight672.36 g/mol
Exact Mass671.22
IUPAC Name(16E,17Z)-15-[2-chloro-7-ethenyl-6-[(Z)-prop-1-enyl]thieno[2,3-b]pyrazin-3-yl]-16,17-di(ethylidene)-12-thia-15-azahexacyclo[11.11.0.02,11.03,8.014,18.019,24]tetracosa-1(13),2(11),3,5,7,9,14(18),19,21,23-decaene;ethane
SMILESC=Cc1c(/C=C\C)sc2nc(-n3c(=C/C)/c(=C\C)c4c5ccccc5c5c(sc6ccc7ccccc7c65)c43)c(Cl)nc12.CC.CC
InChIInChI=1S/C37H26ClN3S2.2C2H6/c1-5-13-27-22(7-3)32-37(43-27)40-36(35(38)39-32)41-26(8-4)21(6-2)29-24-16-11-12-17-25(24)31-30-23-15-10-9-14-20(23)18-19-28(30)42-34(31)33(29)41;2*1-2/h5-19H,3H2,1-2,4H3;2*1-2H3/b13-5-,21-6+,26-8+;;
InChIKeyGJVWLMFOVWFMKY-SOZWEOJGSA-N
XLogP12.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.36
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (16E,17Z)-15-[2-chloro-7-ethenyl-6-[(Z)-prop-1-enyl]thieno[2,3-b]pyrazin-3-yl]-16,17-di(ethylidene)-12-thia-15-azahexacyclo[11.11.0.02,11.03,8.014,18.019,24]tetracosa-1(13),2(11),3,5,7,9,14(18),19,21,23-decaene;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-chloro-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;ethane
CID 145390471
5-ethenyl-20-phenyl-4-[(Z)-prop-1-enyl]-3-thia-8,11,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene
CID 146651451
3-[3-(4-chlorophenyl)quinoxalin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 138623869
1-ethenyl-2-[(Z)-prop-1-enyl]benzo[e][1]benzofuran
CID 134365271
14-[5-(2,6-diphenyl-4-pyridinyl)-2-pyridinyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-3-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene
CID 155257227
14-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 144508464
16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.018,27.019,24]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18(27),19,21,23,25,28-tetradecaene
CID 175478801
1-[(Z)-but-1-enyl]-2-[(E)-2-methyliodanuidylethenyl]benzo[e][1]benzothiole
CID 163679819
4-chloro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142314162
(2E,3Z)-4-ethenyl-2,3-di(ethylidene)-1-phenyl-5-[(Z)-prop-1-enyl]pyrrole;methane
CID 144543391
3-[4-[(E)-but-2-en-2-yl]phenyl]-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
CID 144609035
4-ethenyl-20-[4-(1-phenylisoquinolin-3-yl)phenyl]-5-[(Z)-prop-1-enyl]-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene
CID 146385654

Frequently Asked Questions

What is the IUPAC name of (16E,17Z)-15-[2-chloro-7-ethenyl-6-[(Z)-prop-1-enyl]thieno[2,3-b]pyrazin-3-yl]-16,17-di(ethylidene)-12-thia-15-azahexacyclo[11.11.0.02,11.03,8.014,18.019,24]tetracosa-1(13),2(11),3,5,7,9,14(18),19,21,23-decaene;ethane?
The IUPAC name of (16E,17Z)-15-[2-chloro-7-ethenyl-6-[(Z)-prop-1-enyl]thieno[2,3-b]pyrazin-3-yl]-16,17-di(ethylidene)-12-thia-15-azahexacyclo[11.11.0.02,11.03,8.014,18.019,24]tetracosa-1(13),2(11),3,5,7,9,14(18),19,21,23-decaene;ethane (CID 145390836) is (16E,17Z)-15-[2-chloro-7-ethenyl-6-[(Z)-prop-1-enyl]thieno[2,3-b]pyrazin-3-yl]-16,17-di(ethylidene)-12-thia-15-azahexacyclo[11.11.0.02,11.03,8.014,18.019,24]tetracosa-1(13),2(11),3,5,7,9,14(18),19,21,23-decaene;ethane.
What is the SMILES notation for (16E,17Z)-15-[2-chloro-7-ethenyl-6-[(Z)-prop-1-enyl]thieno[2,3-b]pyrazin-3-yl]-16,17-di(ethylidene)-12-thia-15-azahexacyclo[11.11.0.02,11.03,8.014,18.019,24]tetracosa-1(13),2(11),3,5,7,9,14(18),19,21,23-decaene;ethane?
The canonical SMILES for (16E,17Z)-15-[2-chloro-7-ethenyl-6-[(Z)-prop-1-enyl]thieno[2,3-b]pyrazin-3-yl]-16,17-di(ethylidene)-12-thia-15-azahexacyclo[11.11.0.02,11.03,8.014,18.019,24]tetracosa-1(13),2(11),3,5,7,9,14(18),19,21,23-decaene;ethane is C=Cc1c(/C=C\C)sc2nc(-n3c(=C/C)/c(=C\C)c4c5ccccc5c5c(sc6ccc7ccccc7c65)c43)c(Cl)nc12.CC.CC.
What is the InChIKey of (16E,17Z)-15-[2-chloro-7-ethenyl-6-[(Z)-prop-1-enyl]thieno[2,3-b]pyrazin-3-yl]-16,17-di(ethylidene)-12-thia-15-azahexacyclo[11.11.0.02,11.03,8.014,18.019,24]tetracosa-1(13),2(11),3,5,7,9,14(18),19,21,23-decaene;ethane?
The InChIKey is GJVWLMFOVWFMKY-SOZWEOJGSA-N. The full InChI is InChI=1S/C37H26ClN3S2.2C2H6/c1-5-13-27-22(7-3)32-37(43-27)40-36(35(38)39-32)41-26(8-4)21(6-2)29-24-16-11-12-17-25(24)31-30-23-15-10-9-14-20(23)18-19-28(30)42-34(31)33(29)41;2*1-2/h5-19H,3H2,1-2,4H3;2*1-2H3/b13-5-,21-6+,26-8+;;.
What are the key properties of (16E,17Z)-15-[2-chloro-7-ethenyl-6-[(Z)-prop-1-enyl]thieno[2,3-b]pyrazin-3-yl]-16,17-di(ethylidene)-12-thia-15-azahexacyclo[11.11.0.02,11.03,8.014,18.019,24]tetracosa-1(13),2(11),3,5,7,9,14(18),19,21,23-decaene;ethane?
(16E,17Z)-15-[2-chloro-7-ethenyl-6-[(Z)-prop-1-enyl]thieno[2,3-b]pyrazin-3-yl]-16,17-di(ethylidene)-12-thia-15-azahexacyclo[11.11.0.02,11.03,8.014,18.019,24]tetracosa-1(13),2(11),3,5,7,9,14(18),19,21,23-decaene;ethane has a molecular weight of 672.36 g/mol, XLogP of 12.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (16E,17Z)-15-[2-chloro-7-ethenyl-6-[(Z)-prop-1-enyl]thieno[2,3-b]pyrazin-3-yl]-16,17-di(ethylidene)-12-thia-15-azahexacyclo[11.11.0.02,11.03,8.014,18.019,24]tetracosa-1(13),2(11),3,5,7,9,14(18),19,21,23-decaene;ethane is sourced from PubChem (CID 145390836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).