6-amino-N-[2,5-dimethoxy-4-(phenylcarbamoyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide

C29H30N4O4S — CID 171133183

IUPAC6-amino-N-[2,5-dimethoxy-4-(phenylcarbamoyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESCOc1cc(C(=O)Nc2ccccc2)c(OC)cc1NC(=O)c1sc2nc3c(cc2c1N)CCCCCC3
InChIInChI=1S/C29H30N4O4S/c1-36-23-16-22(24(37-2)15-19(23)27(34)31-18-11-7-5-8-12-18)32-28(35)26-25(30)20-14-17-10-6-3-4-9-13-21(17)33-29(20)38-26/h5,7-8,11-12,14-16H,3-4,6,9-10,13,30H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyRZWHGFQCIYHBFQ-UHFFFAOYSA-N
MW530.65 g/mol
LogP6.06
Rot. Bonds6

About 6-amino-N-[2,5-dimethoxy-4-(phenylcarbamoyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide

6-amino-N-[2,5-dimethoxy-4-(phenylcarbamoyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide (PubChem CID 171133183) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is 6-amino-N-[2,5-dimethoxy-4-(phenylcarbamoyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-[2,5-dimethoxy-4-(phenylcarbamoyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
PubChem CID171133183
Molecular FormulaC29H30N4O4S
Molecular Weight530.65 g/mol
Exact Mass530.20
IUPAC Name6-amino-N-[2,5-dimethoxy-4-(phenylcarbamoyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESCOc1cc(C(=O)Nc2ccccc2)c(OC)cc1NC(=O)c1sc2nc3c(cc2c1N)CCCCCC3
InChIInChI=1S/C29H30N4O4S/c1-36-23-16-22(24(37-2)15-19(23)27(34)31-18-11-7-5-8-12-18)32-28(35)26-25(30)20-14-17-10-6-3-4-9-13-21(17)33-29(20)38-26/h5,7-8,11-12,14-16H,3-4,6,9-10,13,30H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyRZWHGFQCIYHBFQ-UHFFFAOYSA-N
XLogP6.06
TPSA115.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[2,5-dimethoxy-4-(phenylcarbamoyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?
The IUPAC name of 6-amino-N-[2,5-dimethoxy-4-(phenylcarbamoyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide (CID 171133183) is 6-amino-N-[2,5-dimethoxy-4-(phenylcarbamoyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-N-[2,5-dimethoxy-4-(phenylcarbamoyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-N-[2,5-dimethoxy-4-(phenylcarbamoyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide is COc1cc(C(=O)Nc2ccccc2)c(OC)cc1NC(=O)c1sc2nc3c(cc2c1N)CCCCCC3.
What is the InChIKey of 6-amino-N-[2,5-dimethoxy-4-(phenylcarbamoyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?
The InChIKey is RZWHGFQCIYHBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-36-23-16-22(24(37-2)15-19(23)27(34)31-18-11-7-5-8-12-18)32-28(35)26-25(30)20-14-17-10-6-3-4-9-13-21(17)33-29(20)38-26/h5,7-8,11-12,14-16H,3-4,6,9-10,13,30H2,1-2H3,(H,31,34)(H,32,35).
What are the key properties of 6-amino-N-[2,5-dimethoxy-4-(phenylcarbamoyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?
6-amino-N-[2,5-dimethoxy-4-(phenylcarbamoyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide has a molecular weight of 530.65 g/mol, XLogP of 6.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[2,5-dimethoxy-4-(phenylcarbamoyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide is sourced from PubChem (CID 171133183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).