2-[5-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1H-indol-3-yl]acetic acid

C29H23N3O4S3 — CID 90298805

IUPAC2-[5-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1H-indol-3-yl]acetic acid
SMILESCc1nsc(-c2cc3sc(-c4ccc5[nH]cc(CC(=O)O)c5c4)cc3s2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C29H23N3O4S3/c1-15-27(31-29(35)36-16(2)17-6-4-3-5-7-17)28(39-32-15)25-13-24-23(38-25)12-22(37-24)18-8-9-21-20(10-18)19(14-30-21)11-26(33)34/h3-10,12-14,16,30H,11H2,1-2H3,(H,31,35)(H,33,34)/t16-/m1/s1
InChIKeyOJVHQFOKZSBBOM-MRXNPFEDSA-N
MW573.72 g/mol
LogP8.48
Rot. Bonds7

About 2-[5-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1H-indol-3-yl]acetic acid

2-[5-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1H-indol-3-yl]acetic acid (PubChem CID 90298805) has the molecular formula C29H23N3O4S3 and a molecular weight of 573.72 g/mol. Its IUPAC name is 2-[5-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1H-indol-3-yl]acetic acid
PubChem CID90298805
Molecular FormulaC29H23N3O4S3
Molecular Weight573.72 g/mol
Exact Mass573.09
IUPAC Name2-[5-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1H-indol-3-yl]acetic acid
SMILESCc1nsc(-c2cc3sc(-c4ccc5[nH]cc(CC(=O)O)c5c4)cc3s2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C29H23N3O4S3/c1-15-27(31-29(35)36-16(2)17-6-4-3-5-7-17)28(39-32-15)25-13-24-23(38-25)12-22(37-24)18-8-9-21-20(10-18)19(14-30-21)11-26(33)34/h3-10,12-14,16,30H,11H2,1-2H3,(H,31,35)(H,33,34)/t16-/m1/s1
InChIKeyOJVHQFOKZSBBOM-MRXNPFEDSA-N
XLogP8.48
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.72
LogP ≤ 58.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[5-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1H-indol-3-yl]acetic acid with MolForge

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Related Compounds

[(1R)-1-phenylethyl] N-[5-(5-bromothieno[3,2-b]thiophen-2-yl)-3-methyl-1,2-thiazol-4-yl]carbamate
CID 90310442
[(1R)-1-phenylethyl] N-(3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2-thiazol-4-yl)carbamate
CID 90310430
1-[4-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]cyclopropane-1-carboxylic acid
CID 90299120
1-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 123869061
1-[2,5-dimethoxy-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 123691598
1-phenylethyl N-[3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-yl]carbamate
CID 123276904
2-methyl-2-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]propanoic acid
CID 78058045
2-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid
CID 90298637
methyl 1-[4-[4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 89452967
methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]acetate
CID 90299162
methyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate
CID 71266464
2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetic acid
CID 71267118

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1H-indol-3-yl]acetic acid (CID 90298805) is 2-[5-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1H-indol-3-yl]acetic acid is Cc1nsc(-c2cc3sc(-c4ccc5[nH]cc(CC(=O)O)c5c4)cc3s2)c1NC(=O)O[C@H](C)c1ccccc1.
What is the InChIKey of 2-[5-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1H-indol-3-yl]acetic acid?
The InChIKey is OJVHQFOKZSBBOM-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H23N3O4S3/c1-15-27(31-29(35)36-16(2)17-6-4-3-5-7-17)28(39-32-15)25-13-24-23(38-25)12-22(37-24)18-8-9-21-20(10-18)19(14-30-21)11-26(33)34/h3-10,12-14,16,30H,11H2,1-2H3,(H,31,35)(H,33,34)/t16-/m1/s1.
What are the key properties of 2-[5-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1H-indol-3-yl]acetic acid?
2-[5-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1H-indol-3-yl]acetic acid has a molecular weight of 573.72 g/mol, XLogP of 8.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 90298805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).