5-(2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

C33H35N3O4S — CID 72544006

IUPAC5-(2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc4c(c3)Cc3c-4nc4ccccn34)sc2C(=O)O)C2CCC(O)CC2)CC1
InChIInChI=1S/C33H35N3O4S/c1-19-5-7-20(8-6-19)32(38)36(23-10-12-24(37)13-11-23)27-18-28(41-31(27)33(39)40)21-9-14-25-22(16-21)17-26-30(25)34-29-4-2-3-15-35(26)29/h2-4,9,14-16,18-20,23-24,37H,5-8,10-13,17H2,1H3,(H,39,40)
InChIKeyRIOHCXWKFQRWKI-UHFFFAOYSA-N
MW569.73 g/mol
LogP6.80
Rot. Bonds5

About 5-(2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

5-(2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 72544006) has the molecular formula C33H35N3O4S and a molecular weight of 569.73 g/mol. Its IUPAC name is 5-(2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
PubChem CID72544006
Molecular FormulaC33H35N3O4S
Molecular Weight569.73 g/mol
Exact Mass569.23
IUPAC Name5-(2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc4c(c3)Cc3c-4nc4ccccn34)sc2C(=O)O)C2CCC(O)CC2)CC1
InChIInChI=1S/C33H35N3O4S/c1-19-5-7-20(8-6-19)32(38)36(23-10-12-24(37)13-11-23)27-18-28(41-31(27)33(39)40)21-9-14-25-22(16-21)17-26-30(25)34-29-4-2-3-15-35(26)29/h2-4,9,14-16,18-20,23-24,37H,5-8,10-13,17H2,1H3,(H,39,40)
InChIKeyRIOHCXWKFQRWKI-UHFFFAOYSA-N
XLogP6.80
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.73
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid 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

5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-3-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
CID 72547095
CID 59752348
CID 59752348
3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 71080399
5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride
CID 10005962
5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid
CID 70803298
5-(4-methoxyphenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-1-ium-4-yl)amino]thiophene-2-carboxylic acid
CID 59752311
3-[(4-methylcyclohexanecarbonyl)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride
CID 142679198
3-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 58664427
3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]-5-(5-oxo-6H-benzimidazolo[2,1-a]isoquinolin-3-yl)thiophene-2-carboxylic acid;hydrochloride
CID 72547343
5-(4-imidazo[1,2-a]pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid
CID 71124985
5-(4,4-dimethylpent-1-en-2-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 134423977
methyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752293

Frequently Asked Questions

What is the IUPAC name of 5-(2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (CID 72544006) is 5-(2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(-c3ccc4c(c3)Cc3c-4nc4ccccn34)sc2C(=O)O)C2CCC(O)CC2)CC1.
What is the InChIKey of 5-(2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The InChIKey is RIOHCXWKFQRWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4S/c1-19-5-7-20(8-6-19)32(38)36(23-10-12-24(37)13-11-23)27-18-28(41-31(27)33(39)40)21-9-14-25-22(16-21)17-26-30(25)34-29-4-2-3-15-35(26)29/h2-4,9,14-16,18-20,23-24,37H,5-8,10-13,17H2,1H3,(H,39,40).
What are the key properties of 5-(2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
5-(2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 569.73 g/mol, XLogP of 6.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 72544006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).