2-chloro-4-[3-ethenyl-4-(2-methylphenyl)-5-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14,16,18-nonaen-20-yl]-[1]benzofuro[3,2-d]pyrimidine

C37H22ClN3OS — CID 137421891

IUPAC2-chloro-4-[3-ethenyl-4-(2-methylphenyl)-5-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14,16,18-nonaen-20-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESC=Cc1c(-c2ccccc2C)sc2c3ccccc3c3c4ccccc4n(-c4nc(Cl)nc5c4oc4ccccc45)c3c12
InChIInChI=1S/C37H22ClN3OS/c1-3-21-30-32-29(23-14-6-7-15-24(23)35(30)43-34(21)22-13-5-4-12-20(22)2)25-16-8-10-18-27(25)41(32)36-33-31(39-37(38)40-36)26-17-9-11-19-28(26)42-33/h3-19H,1H2,2H3
InChIKeyGZLJWAVULRKISV-UHFFFAOYSA-N
MW592.12 g/mol
LogP11.11
Rot. Bonds3

About 2-chloro-4-[3-ethenyl-4-(2-methylphenyl)-5-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14,16,18-nonaen-20-yl]-[1]benzofuro[3,2-d]pyrimidine

2-chloro-4-[3-ethenyl-4-(2-methylphenyl)-5-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14,16,18-nonaen-20-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 137421891) has the molecular formula C37H22ClN3OS and a molecular weight of 592.12 g/mol. Its IUPAC name is 2-chloro-4-[3-ethenyl-4-(2-methylphenyl)-5-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14,16,18-nonaen-20-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-[3-ethenyl-4-(2-methylphenyl)-5-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14,16,18-nonaen-20-yl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID137421891
Molecular FormulaC37H22ClN3OS
Molecular Weight592.12 g/mol
Exact Mass591.12
IUPAC Name2-chloro-4-[3-ethenyl-4-(2-methylphenyl)-5-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14,16,18-nonaen-20-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESC=Cc1c(-c2ccccc2C)sc2c3ccccc3c3c4ccccc4n(-c4nc(Cl)nc5c4oc4ccccc45)c3c12
InChIInChI=1S/C37H22ClN3OS/c1-3-21-30-32-29(23-14-6-7-15-24(23)35(30)43-34(21)22-13-5-4-12-20(22)2)25-16-8-10-18-27(25)41(32)36-33-31(39-37(38)40-36)26-17-9-11-19-28(26)42-33/h3-19H,1H2,2H3
InChIKeyGZLJWAVULRKISV-UHFFFAOYSA-N
XLogP11.11
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.12
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-chloro-4-[3-ethenyl-4-(2-methylphenyl)-5-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14,16,18-nonaen-20-yl]-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

4-carbazol-9-yl-2-chloro-[1]benzofuro[3,2-d]pyrimidine
CID 118232289
4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-2-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine
CID 130222426
2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 157375131
4-[3-[(1Z)-buta-1,3-dienyl]-4-methyl-5-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),3,7,9,11,15,17,19-nonaen-14-yl]-2-chloro-[1]benzofuro[2,3-d]pyrimidine
CID 137421630
2-phenyl-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 130222377
4-dibenzofuran-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 118551427
2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 137421889
2-chloro-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine
CID 166124766
6-[2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzene-1,2,3,4,5-pentol
CID 145232555
2-phenyl-4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 130222389
2-naphthalen-2-yl-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 130222143
24-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 130222384

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-ethenyl-4-(2-methylphenyl)-5-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14,16,18-nonaen-20-yl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-chloro-4-[3-ethenyl-4-(2-methylphenyl)-5-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14,16,18-nonaen-20-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 137421891) is 2-chloro-4-[3-ethenyl-4-(2-methylphenyl)-5-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14,16,18-nonaen-20-yl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-chloro-4-[3-ethenyl-4-(2-methylphenyl)-5-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14,16,18-nonaen-20-yl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-chloro-4-[3-ethenyl-4-(2-methylphenyl)-5-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14,16,18-nonaen-20-yl]-[1]benzofuro[3,2-d]pyrimidine is C=Cc1c(-c2ccccc2C)sc2c3ccccc3c3c4ccccc4n(-c4nc(Cl)nc5c4oc4ccccc45)c3c12.
What is the InChIKey of 2-chloro-4-[3-ethenyl-4-(2-methylphenyl)-5-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14,16,18-nonaen-20-yl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is GZLJWAVULRKISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22ClN3OS/c1-3-21-30-32-29(23-14-6-7-15-24(23)35(30)43-34(21)22-13-5-4-12-20(22)2)25-16-8-10-18-27(25)41(32)36-33-31(39-37(38)40-36)26-17-9-11-19-28(26)42-33/h3-19H,1H2,2H3.
What are the key properties of 2-chloro-4-[3-ethenyl-4-(2-methylphenyl)-5-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14,16,18-nonaen-20-yl]-[1]benzofuro[3,2-d]pyrimidine?
2-chloro-4-[3-ethenyl-4-(2-methylphenyl)-5-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14,16,18-nonaen-20-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 592.12 g/mol, XLogP of 11.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-ethenyl-4-(2-methylphenyl)-5-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14,16,18-nonaen-20-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 137421891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).