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

C30H23F3N2O5S3 — CID 90298755

IUPAC1-[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
SMILESCc1nsc(-c2cc3sc(-c4ccc(C5(C(=O)O)CC5)cc4OC(F)(F)F)cc3s2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C30H23F3N2O5S3/c1-15-25(34-28(38)39-16(2)17-6-4-3-5-7-17)26(43-35-15)24-14-23-22(42-24)13-21(41-23)19-9-8-18(29(10-11-29)27(36)37)12-20(19)40-30(31,32)33/h3-9,12-14,16H,10-11H2,1-2H3,(H,34,38)(H,36,37)/t16-/m1/s1
InChIKeyADTTWTZACLAKJQ-MRXNPFEDSA-N
MW644.72 g/mol
LogP9.39
Rot. Bonds8

About 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

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 (PubChem CID 90298755) has the molecular formula C30H23F3N2O5S3 and a molecular weight of 644.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID90298755
Molecular FormulaC30H23F3N2O5S3
Molecular Weight644.72 g/mol
Exact Mass644.07
IUPAC Name1-[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
SMILESCc1nsc(-c2cc3sc(-c4ccc(C5(C(=O)O)CC5)cc4OC(F)(F)F)cc3s2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C30H23F3N2O5S3/c1-15-25(34-28(38)39-16(2)17-6-4-3-5-7-17)26(43-35-15)24-14-23-22(42-24)13-21(41-23)19-9-8-18(29(10-11-29)27(36)37)12-20(19)40-30(31,32)33/h3-9,12-14,16H,10-11H2,1-2H3,(H,34,38)(H,36,37)/t16-/m1/s1
InChIKeyADTTWTZACLAKJQ-MRXNPFEDSA-N
XLogP9.39
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.72
LogP ≤ 59.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
[(1R)-1-phenylethyl] N-[5-(5-bromothieno[3,2-b]thiophen-2-yl)-3-methyl-1,2-thiazol-4-yl]carbamate
CID 90310442
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
[(1R)-1-phenylethyl] N-(3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2-thiazol-4-yl)carbamate
CID 90310430
methyl 1-[4-[4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 89452967
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
1-[3-methoxy-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90298244
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-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-9,10-dihydrophenanthren-2-yl]cyclopropane-1-carboxylic acid
CID 78057819
methyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate
CID 71266464

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nsc(-c2cc3sc(-c4ccc(C5(C(=O)O)CC5)cc4OC(F)(F)F)cc3s2)c1NC(=O)O[C@H](C)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is ADTTWTZACLAKJQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C30H23F3N2O5S3/c1-15-25(34-28(38)39-16(2)17-6-4-3-5-7-17)26(43-35-15)24-14-23-22(42-24)13-21(41-23)19-9-8-18(29(10-11-29)27(36)37)12-20(19)40-30(31,32)33/h3-9,12-14,16H,10-11H2,1-2H3,(H,34,38)(H,36,37)/t16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 644.72 g/mol, XLogP of 9.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90298755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).