trans-(1S,2S)-2-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate

C16H21N2O4S- — CID 6949105

IUPACtrans-(1S,2S)-2-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
SMILESCCc1c(C)sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])c1C(N)=O
InChIInChI=1S/C16H22N2O4S/c1-3-9-8(2)23-15(12(9)13(17)19)18-14(20)10-6-4-5-7-11(10)16(21)22/h10-11H,3-7H2,1-2H3,(H2,17,19)(H,18,20)(H,21,22)/p-1/t10-,11-/m0/s1
InChIKeyGJAIXTCRPDWCKV-QWRGUYRKSA-M
MW337.42 g/mol
LogP1.21
Rot. Bonds5

About trans-(1S,2S)-2-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate

trans-(1S,2S)-2-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate (PubChem CID 6949105) has the molecular formula C16H21N2O4S- and a molecular weight of 337.42 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
PubChem CID6949105
Molecular FormulaC16H21N2O4S-
Molecular Weight337.42 g/mol
Exact Mass337.12
IUPAC Nametrans-(1S,2S)-2-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
SMILESCCc1c(C)sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])c1C(N)=O
InChIInChI=1S/C16H22N2O4S/c1-3-9-8(2)23-15(12(9)13(17)19)18-14(20)10-6-4-5-7-11(10)16(21)22/h10-11H,3-7H2,1-2H3,(H2,17,19)(H,18,20)(H,21,22)/p-1/t10-,11-/m0/s1
InChIKeyGJAIXTCRPDWCKV-QWRGUYRKSA-M
XLogP1.21
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1R,2R)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 7112581
cis-(1S,2R)-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 7302818
2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxamide
CID 98289105
4-ethyl-5-methyl-2-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]thiophene-3-carboxamide
CID 898789
cis-(1S,2R)-2-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 11895293
methyl 3-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropanoate
CID 28638080
trans-(1S,2S)-2-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1220036
trans-(1S,2S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 7172696
(1R,2R,3S,4R)-3-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124714125
2-[[3-[(4-chlorophenyl)carbamoyl]-4-ethyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17377477
1-N,4-N-bis(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)benzene-1,4-dicarboxamide
CID 3575474
4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 844708

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-(1S,2S)-2-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate (CID 6949105) is trans-(1S,2S)-2-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-(1S,2S)-2-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-(1S,2S)-2-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate is CCc1c(C)sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])c1C(N)=O.
What is the InChIKey of trans-(1S,2S)-2-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is GJAIXTCRPDWCKV-QWRGUYRKSA-M. The full InChI is InChI=1S/C16H22N2O4S/c1-3-9-8(2)23-15(12(9)13(17)19)18-14(20)10-6-4-5-7-11(10)16(21)22/h10-11H,3-7H2,1-2H3,(H2,17,19)(H,18,20)(H,21,22)/p-1/t10-,11-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate?
trans-(1S,2S)-2-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 6949105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).