[(1R)-1-phenylethyl] N-(3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2-thiazol-4-yl)carbamate

C19H16N2O2S3 — CID 90310430

IUPAC[(1R)-1-phenylethyl] N-(3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2-thiazol-4-yl)carbamate
SMILESCc1nsc(-c2cc3sccc3s2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C19H16N2O2S3/c1-11-17(20-19(22)23-12(2)13-6-4-3-5-7-13)18(26-21-11)16-10-15-14(25-16)8-9-24-15/h3-10,12H,1-2H3,(H,20,22)/t12-/m1/s1
InChIKeyISGMHLATYVGOPR-GFCCVEGCSA-N
MW400.55 g/mol
LogP6.70
Rot. Bonds4

About [(1R)-1-phenylethyl] N-(3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2-thiazol-4-yl)carbamate

[(1R)-1-phenylethyl] N-(3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2-thiazol-4-yl)carbamate (PubChem CID 90310430) has the molecular formula C19H16N2O2S3 and a molecular weight of 400.55 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] N-(3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2-thiazol-4-yl)carbamate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] N-(3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2-thiazol-4-yl)carbamate
PubChem CID90310430
Molecular FormulaC19H16N2O2S3
Molecular Weight400.55 g/mol
Exact Mass400.04
IUPAC Name[(1R)-1-phenylethyl] N-(3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2-thiazol-4-yl)carbamate
SMILESCc1nsc(-c2cc3sccc3s2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C19H16N2O2S3/c1-11-17(20-19(22)23-12(2)13-6-4-3-5-7-13)18(26-21-11)16-10-15-14(25-16)8-9-24-15/h3-10,12H,1-2H3,(H,20,22)/t12-/m1/s1
InChIKeyISGMHLATYVGOPR-GFCCVEGCSA-N
XLogP6.70
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
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-[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-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-[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
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]-3-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid
CID 90298755
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
methyl 1-[4-[4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 89452967
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
[(1R)-2-methyl-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]propyl] formate
CID 89449213

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] N-(3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2-thiazol-4-yl)carbamate?
The IUPAC name of [(1R)-1-phenylethyl] N-(3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2-thiazol-4-yl)carbamate (CID 90310430) is [(1R)-1-phenylethyl] N-(3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2-thiazol-4-yl)carbamate.
What is the SMILES notation for [(1R)-1-phenylethyl] N-(3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2-thiazol-4-yl)carbamate?
The canonical SMILES for [(1R)-1-phenylethyl] N-(3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2-thiazol-4-yl)carbamate is Cc1nsc(-c2cc3sccc3s2)c1NC(=O)O[C@H](C)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] N-(3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2-thiazol-4-yl)carbamate?
The InChIKey is ISGMHLATYVGOPR-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H16N2O2S3/c1-11-17(20-19(22)23-12(2)13-6-4-3-5-7-13)18(26-21-11)16-10-15-14(25-16)8-9-24-15/h3-10,12H,1-2H3,(H,20,22)/t12-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] N-(3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2-thiazol-4-yl)carbamate?
[(1R)-1-phenylethyl] N-(3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2-thiazol-4-yl)carbamate has a molecular weight of 400.55 g/mol, XLogP of 6.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] N-(3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2-thiazol-4-yl)carbamate is sourced from PubChem (CID 90310430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).