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

C28H21NS — CID 144609035

IUPAC3-[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
SMILESC/C=C(\C)c1ccc(-n2c3ccccc3c3sc4ccc5ccccc5c4c32)cc1
InChIInChI=1S/C28H21NS/c1-3-18(2)19-12-15-21(16-13-19)29-24-11-7-6-10-23(24)28-27(29)26-22-9-5-4-8-20(22)14-17-25(26)30-28/h3-17H,1-2H3/b18-3+
InChIKeyWFQPFDAKWMQUIJ-JFQJCAQQSA-N
MW403.55 g/mol
LogP8.57
Rot. Bonds2

About 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

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 (PubChem CID 144609035) has the molecular formula C28H21NS and a molecular weight of 403.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID144609035
Molecular FormulaC28H21NS
Molecular Weight403.55 g/mol
Exact Mass403.14
IUPAC Name3-[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
SMILESC/C=C(\C)c1ccc(-n2c3ccccc3c3sc4ccc5ccccc5c4c32)cc1
InChIInChI=1S/C28H21NS/c1-3-18(2)19-12-15-21(16-13-19)29-24-11-7-6-10-23(24)28-27(29)26-22-9-5-4-8-20(22)14-17-25(26)30-28/h3-17H,1-2H3/b18-3+
InChIKeyWFQPFDAKWMQUIJ-JFQJCAQQSA-N
XLogP8.57
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

15-[4-(3,5-diphenylphenyl)phenyl]-12-thia-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 122466080
7-(2-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828047
9-(2-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164827777
9-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828049
3-[4-[(E)-but-2-en-2-yl]phenyl]-11,11-dimethyl-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 144609127
4-phenyl-18-(4-phenylphenyl)-15-thia-4,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene
CID 163823936
9-naphtho[1,2-b][1]benzothiol-8-yl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 118361191
9-[4-(3,5-diphenylphenyl)phenyl]-24-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 122466081
18-(4-phenylphenyl)-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene
CID 134337977
9-(2-dibenzothiophen-1-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164827905
8-(4-naphtho[2,1-b][1]benzofuran-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164827902
9-(4-naphtho[2,1-b][1]benzofuran-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164827809

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(\C)c1ccc(-n2c3ccccc3c3sc4ccc5ccccc5c4c32)cc1.
What is the InChIKey of 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?
The InChIKey is WFQPFDAKWMQUIJ-JFQJCAQQSA-N. The full InChI is InChI=1S/C28H21NS/c1-3-18(2)19-12-15-21(16-13-19)29-24-11-7-6-10-23(24)28-27(29)26-22-9-5-4-8-20(22)14-17-25(26)30-28/h3-17H,1-2H3/b18-3+.
What are the key properties of 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?
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 has a molecular weight of 403.55 g/mol, XLogP of 8.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144609035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).