4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-5-methoxy-2-oxopentyl]thiophene-2-carboxylic acid

C28H26ClNO6S — CID 149099920

IUPAC4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-5-methoxy-2-oxopentyl]thiophene-2-carboxylic acid
SMILESCOCCC(C(=O)Cc1csc(C(=O)O)c1)n1cc2c(cc1=O)-c1cc(Cl)ccc1CC1(CC1)CC2=O
InChIInChI=1S/C28H26ClNO6S/c1-36-7-4-22(23(31)8-16-9-25(27(34)35)37-15-16)30-14-21-20(11-26(30)33)19-10-18(29)3-2-17(19)12-28(5-6-28)13-24(21)32/h2-3,9-11,14-15,22H,4-8,12-13H2,1H3,(H,34,35)
InChIKeyQUKVEFVBBFBYLW-UHFFFAOYSA-N
MW540.04 g/mol
LogP5.23
Rot. Bonds8

About 4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-5-methoxy-2-oxopentyl]thiophene-2-carboxylic acid

4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-5-methoxy-2-oxopentyl]thiophene-2-carboxylic acid (PubChem CID 149099920) has the molecular formula C28H26ClNO6S and a molecular weight of 540.04 g/mol. Its IUPAC name is 4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-5-methoxy-2-oxopentyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-5-methoxy-2-oxopentyl]thiophene-2-carboxylic acid
PubChem CID149099920
Molecular FormulaC28H26ClNO6S
Molecular Weight540.04 g/mol
Exact Mass539.12
IUPAC Name4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-5-methoxy-2-oxopentyl]thiophene-2-carboxylic acid
SMILESCOCCC(C(=O)Cc1csc(C(=O)O)c1)n1cc2c(cc1=O)-c1cc(Cl)ccc1CC1(CC1)CC2=O
InChIInChI=1S/C28H26ClNO6S/c1-36-7-4-22(23(31)8-16-9-25(27(34)35)37-15-16)30-14-21-20(11-26(30)33)19-10-18(29)3-2-17(19)12-28(5-6-28)13-24(21)32/h2-3,9-11,14-15,22H,4-8,12-13H2,1H3,(H,34,35)
InChIKeyQUKVEFVBBFBYLW-UHFFFAOYSA-N
XLogP5.23
TPSA102.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.04
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-5-methoxy-2-oxopentyl]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

4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-oxo-4-phenylbutyl]benzoic acid
CID 158221116
2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxy-N-(2-methyl-3-oxo-1H-indazol-6-yl)butanamide
CID 121247858
4-[3-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]benzoic acid
CID 160679709
4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-2-fluorobenzamide
CID 147980356
4-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid;4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid
CID 157261062
6-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one
CID 158320186
4-[3-[4-[5-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-2-fluorobenzamide
CID 152858501
2-[4-[5-chloro-2-(1,2,4-triazol-4-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid
CID 135205840
4-[(3S)-3-[4-[5-chloro-2-(1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid
CID 157484128
2-[4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid;hydrochloride
CID 135205913
4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-1-[5-methoxy-1-(2-methylindazol-5-yl)-2-oxopentan-3-yl]pyridin-2-one
CID 147607856
4-chloro-2-[5-methoxy-1-[5-methoxy-1-[3-(5-methoxypentanoyl)pyrazolo[1,5-a]pyridin-5-yl]-2-oxopentan-3-yl]-2-oxo-4-pyridinyl]benzonitrile
CID 157472622

Frequently Asked Questions

What is the IUPAC name of 4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-5-methoxy-2-oxopentyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-5-methoxy-2-oxopentyl]thiophene-2-carboxylic acid (CID 149099920) is 4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-5-methoxy-2-oxopentyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-5-methoxy-2-oxopentyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-5-methoxy-2-oxopentyl]thiophene-2-carboxylic acid is COCCC(C(=O)Cc1csc(C(=O)O)c1)n1cc2c(cc1=O)-c1cc(Cl)ccc1CC1(CC1)CC2=O.
What is the InChIKey of 4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-5-methoxy-2-oxopentyl]thiophene-2-carboxylic acid?
The InChIKey is QUKVEFVBBFBYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClNO6S/c1-36-7-4-22(23(31)8-16-9-25(27(34)35)37-15-16)30-14-21-20(11-26(30)33)19-10-18(29)3-2-17(19)12-28(5-6-28)13-24(21)32/h2-3,9-11,14-15,22H,4-8,12-13H2,1H3,(H,34,35).
What are the key properties of 4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-5-methoxy-2-oxopentyl]thiophene-2-carboxylic acid?
4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-5-methoxy-2-oxopentyl]thiophene-2-carboxylic acid has a molecular weight of 540.04 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-5-methoxy-2-oxopentyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 149099920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).