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

C27H22N2O5S3 — CID 123337206

IUPAC2-[3-methoxy-4-[5-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
SMILESCOc1cc(CC(=O)O)ccc1-c1cc2sc(-c3snc(C)c3NC(=O)OCc3ccccc3)cc2s1
InChIInChI=1S/C27H22N2O5S3/c1-15-25(28-27(32)34-14-16-6-4-3-5-7-16)26(37-29-15)23-13-22-21(36-23)12-20(35-22)18-9-8-17(11-24(30)31)10-19(18)33-2/h3-10,12-13H,11,14H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyTTZINCIZJPABFE-UHFFFAOYSA-N
MW550.68 g/mol
LogP7.45
Rot. Bonds8

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

2-[3-methoxy-4-[5-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid (PubChem CID 123337206) has the molecular formula C27H22N2O5S3 and a molecular weight of 550.68 g/mol. Its IUPAC name is 2-[3-methoxy-4-[5-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-methoxy-4-[5-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
PubChem CID123337206
Molecular FormulaC27H22N2O5S3
Molecular Weight550.68 g/mol
Exact Mass550.07
IUPAC Name2-[3-methoxy-4-[5-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
SMILESCOc1cc(CC(=O)O)ccc1-c1cc2sc(-c3snc(C)c3NC(=O)OCc3ccccc3)cc2s1
InChIInChI=1S/C27H22N2O5S3/c1-15-25(28-27(32)34-14-16-6-4-3-5-7-16)26(37-29-15)23-13-22-21(36-23)12-20(35-22)18-9-8-17(11-24(30)31)10-19(18)33-2/h3-10,12-13H,11,14H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyTTZINCIZJPABFE-UHFFFAOYSA-N
XLogP7.45
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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
benzyl N-(4-bromo-2,6-dimethoxyphenyl)carbamate
CID 22933103
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
ethyl 2-[4-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]butanoate
CID 144533313
[(1R)-1-phenylethyl] N-(3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2-thiazol-4-yl)carbamate
CID 90310430
2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetic acid
CID 71267118
ethane;2-[1-[4-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]piperidin-4-yl]acetic acid
CID 144672088
2-[4-[4-[4-(carboxyamino)-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]acetic acid
CID 144533187

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-[5-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid?
The IUPAC name of 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) is 2-[3-methoxy-4-[5-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-methoxy-4-[5-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-methoxy-4-[5-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid is COc1cc(CC(=O)O)ccc1-c1cc2sc(-c3snc(C)c3NC(=O)OCc3ccccc3)cc2s1.
What is the InChIKey of 2-[3-methoxy-4-[5-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid?
The InChIKey is TTZINCIZJPABFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O5S3/c1-15-25(28-27(32)34-14-16-6-4-3-5-7-16)26(37-29-15)23-13-22-21(36-23)12-20(35-22)18-9-8-17(11-24(30)31)10-19(18)33-2/h3-10,12-13H,11,14H2,1-2H3,(H,28,32)(H,30,31).
What are the key properties of 2-[3-methoxy-4-[5-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid?
2-[3-methoxy-4-[5-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid has a molecular weight of 550.68 g/mol, XLogP of 7.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-[5-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid is sourced from PubChem (CID 123337206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).