1-[2-[2-chloro-5-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

C29H22ClFN2O4S3 — CID 90298837

IUPAC1-[2-[2-chloro-5-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
SMILESCc1nsc(-c2cc(Cl)c(-c3cc4sc(C5(C(=O)O)CC5)cc4s3)cc2F)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C29H22ClFN2O4S3/c1-14-25(32-28(36)37-15(2)16-6-4-3-5-7-16)26(40-33-14)18-10-19(30)17(11-20(18)31)21-12-22-23(38-21)13-24(39-22)29(8-9-29)27(34)35/h3-7,10-13,15H,8-9H2,1-2H3,(H,32,36)(H,34,35)/t15-/m1/s1
InChIKeyXEVCTXCMWVEUHJ-OAHLLOKOSA-N
MW613.16 g/mol
LogP9.28
Rot. Bonds7

About 1-[2-[2-chloro-5-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-chloro-5-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 90298837) has the molecular formula C29H22ClFN2O4S3 and a molecular weight of 613.16 g/mol. Its IUPAC name is 1-[2-[2-chloro-5-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-chloro-5-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
PubChem CID90298837
Molecular FormulaC29H22ClFN2O4S3
Molecular Weight613.16 g/mol
Exact Mass612.04
IUPAC Name1-[2-[2-chloro-5-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
SMILESCc1nsc(-c2cc(Cl)c(-c3cc4sc(C5(C(=O)O)CC5)cc4s3)cc2F)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C29H22ClFN2O4S3/c1-14-25(32-28(36)37-15(2)16-6-4-3-5-7-16)26(40-33-14)18-10-19(30)17(11-20(18)31)21-12-22-23(38-21)13-24(39-22)29(8-9-29)27(34)35/h3-7,10-13,15H,8-9H2,1-2H3,(H,32,36)(H,34,35)/t15-/m1/s1
InChIKeyXEVCTXCMWVEUHJ-OAHLLOKOSA-N
XLogP9.28
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.16
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-chloro-5-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[2-chloro-5-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid (CID 90298837) is 1-[2-[2-chloro-5-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[2-chloro-5-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2-chloro-5-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is Cc1nsc(-c2cc(Cl)c(-c3cc4sc(C5(C(=O)O)CC5)cc4s3)cc2F)c1NC(=O)O[C@H](C)c1ccccc1.
What is the InChIKey of 1-[2-[2-chloro-5-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is XEVCTXCMWVEUHJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C29H22ClFN2O4S3/c1-14-25(32-28(36)37-15(2)16-6-4-3-5-7-16)26(40-33-14)18-10-19(30)17(11-20(18)31)21-12-22-23(38-21)13-24(39-22)29(8-9-29)27(34)35/h3-7,10-13,15H,8-9H2,1-2H3,(H,32,36)(H,34,35)/t15-/m1/s1.
What are the key properties of 1-[2-[2-chloro-5-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[2-chloro-5-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 613.16 g/mol, XLogP of 9.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-chloro-5-fluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90298837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).