2-([1]benzothiolo[2,3-c]pyridin-7-yl)-4-[4-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine

C49H26N4OS2 — CID 137421720

IUPAC2-([1]benzothiolo[2,3-c]pyridin-7-yl)-4-[4-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(c1)oc1c(-c3ccc(-n4c5ccccc5c5c6c7ccccc7sc6c6ccccc6c54)cc3)nc(-c3ccc4c(c3)sc3cnccc34)nc12
InChIInChI=1S/C49H26N4OS2/c1-2-10-33-32(9-1)46-42(43-36-13-5-8-16-39(36)56-48(33)43)34-11-3-6-14-37(34)53(46)29-20-17-27(18-21-29)44-47-45(35-12-4-7-15-38(35)54-47)52-49(51-44)28-19-22-30-31-23-24-50-26-41(31)55-40(30)25-28/h1-26H
InChIKeyZUNLPLISPGKWIS-UHFFFAOYSA-N
MW750.91 g/mol
LogP14.09
Rot. Bonds3

About 2-([1]benzothiolo[2,3-c]pyridin-7-yl)-4-[4-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine

2-([1]benzothiolo[2,3-c]pyridin-7-yl)-4-[4-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 137421720) has the molecular formula C49H26N4OS2 and a molecular weight of 750.91 g/mol. Its IUPAC name is 2-([1]benzothiolo[2,3-c]pyridin-7-yl)-4-[4-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-([1]benzothiolo[2,3-c]pyridin-7-yl)-4-[4-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID137421720
Molecular FormulaC49H26N4OS2
Molecular Weight750.91 g/mol
Exact Mass750.15
IUPAC Name2-([1]benzothiolo[2,3-c]pyridin-7-yl)-4-[4-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(c1)oc1c(-c3ccc(-n4c5ccccc5c5c6c7ccccc7sc6c6ccccc6c54)cc3)nc(-c3ccc4c(c3)sc3cnccc34)nc12
InChIInChI=1S/C49H26N4OS2/c1-2-10-33-32(9-1)46-42(43-36-13-5-8-16-39(36)56-48(33)43)34-11-3-6-14-37(34)53(46)29-20-17-27(18-21-29)44-47-45(35-12-4-7-15-38(35)54-47)52-49(51-44)28-19-22-30-31-23-24-50-26-41(31)55-40(30)25-28/h1-26H
InChIKeyZUNLPLISPGKWIS-UHFFFAOYSA-N
XLogP14.09
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.91
LogP ≤ 514.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-([1]benzothiolo[2,3-c]pyridin-7-yl)-4-[4-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-([1]benzothiolo[2,3-c]pyridin-7-yl)-4-[4-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-([1]benzothiolo[2,3-c]pyridin-7-yl)-4-[4-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (CID 137421720) is 2-([1]benzothiolo[2,3-c]pyridin-7-yl)-4-[4-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-([1]benzothiolo[2,3-c]pyridin-7-yl)-4-[4-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-([1]benzothiolo[2,3-c]pyridin-7-yl)-4-[4-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc2c(c1)oc1c(-c3ccc(-n4c5ccccc5c5c6c7ccccc7sc6c6ccccc6c54)cc3)nc(-c3ccc4c(c3)sc3cnccc34)nc12.
What is the InChIKey of 2-([1]benzothiolo[2,3-c]pyridin-7-yl)-4-[4-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is ZUNLPLISPGKWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H26N4OS2/c1-2-10-33-32(9-1)46-42(43-36-13-5-8-16-39(36)56-48(33)43)34-11-3-6-14-37(34)53(46)29-20-17-27(18-21-29)44-47-45(35-12-4-7-15-38(35)54-47)52-49(51-44)28-19-22-30-31-23-24-50-26-41(31)55-40(30)25-28/h1-26H.
What are the key properties of 2-([1]benzothiolo[2,3-c]pyridin-7-yl)-4-[4-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
2-([1]benzothiolo[2,3-c]pyridin-7-yl)-4-[4-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 750.91 g/mol, XLogP of 14.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzothiolo[2,3-c]pyridin-7-yl)-4-[4-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 137421720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).