2-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid

C27H20F2N2O4S3 — CID 123373619

IUPAC2-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
SMILESCc1nsc(-c2cc3sc(-c4cc(F)c(CC(=O)O)cc4F)cc3s2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C27H20F2N2O4S3/c1-13-25(30-27(34)35-14(2)15-6-4-3-5-7-15)26(38-31-13)23-12-22-21(37-23)11-20(36-22)17-10-18(28)16(8-19(17)29)9-24(32)33/h3-8,10-12,14H,9H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyBLARUYONYFNCSA-UHFFFAOYSA-N
MW570.66 g/mol
LogP8.28
Rot. Bonds7

About 2-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid

2-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid (PubChem CID 123373619) has the molecular formula C27H20F2N2O4S3 and a molecular weight of 570.66 g/mol. Its IUPAC name is 2-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
PubChem CID123373619
Molecular FormulaC27H20F2N2O4S3
Molecular Weight570.66 g/mol
Exact Mass570.06
IUPAC Name2-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
SMILESCc1nsc(-c2cc3sc(-c4cc(F)c(CC(=O)O)cc4F)cc3s2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C27H20F2N2O4S3/c1-13-25(30-27(34)35-14(2)15-6-4-3-5-7-15)26(38-31-13)23-12-22-21(37-23)11-20(36-22)17-10-18(28)16(8-19(17)29)9-24(32)33/h3-8,10-12,14H,9H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyBLARUYONYFNCSA-UHFFFAOYSA-N
XLogP8.28
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.66
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid with MolForge

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Related Compounds

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
[(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
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
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-[4-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]-3-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid
CID 90298755
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
methyl 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71264687
2-[2-fluoro-5-methoxy-4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
CID 123416018
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
2-[3-methoxy-4-[5-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
CID 123337206
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

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid (CID 123373619) is 2-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid is Cc1nsc(-c2cc3sc(-c4cc(F)c(CC(=O)O)cc4F)cc3s2)c1NC(=O)OC(C)c1ccccc1.
What is the InChIKey of 2-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid?
The InChIKey is BLARUYONYFNCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N2O4S3/c1-13-25(30-27(34)35-14(2)15-6-4-3-5-7-15)26(38-31-13)23-12-22-21(37-23)11-20(36-22)17-10-18(28)16(8-19(17)29)9-24(32)33/h3-8,10-12,14H,9H2,1-2H3,(H,30,34)(H,32,33).
What are the key properties of 2-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid?
2-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid has a molecular weight of 570.66 g/mol, XLogP of 8.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid is sourced from PubChem (CID 123373619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).