cis-(1S,2R)-2-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate

C19H25N2O4S- — CID 11895293

IUPACcis-(1S,2R)-2-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
SMILESCC[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])c2C(N)=O)C1
InChIInChI=1S/C19H26N2O4S/c1-2-10-7-8-13-14(9-10)26-18(15(13)16(20)22)21-17(23)11-5-3-4-6-12(11)19(24)25/h10-12H,2-9H2,1H3,(H2,20,22)(H,21,23)(H,24,25)/p-1/t10-,11+,12-/m0/s1
InChIKeyNFKMJDTZKAIYKS-TUAOUCFPSA-M
MW377.49 g/mol
LogP1.86
Rot. Bonds5

About cis-(1S,2R)-2-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate

cis-(1S,2R)-2-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 11895293) has the molecular formula C19H25N2O4S- and a molecular weight of 377.49 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
PubChem CID11895293
Molecular FormulaC19H25N2O4S-
Molecular Weight377.49 g/mol
Exact Mass377.15
IUPAC Namecis-(1S,2R)-2-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
SMILESCC[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])c2C(N)=O)C1
InChIInChI=1S/C19H26N2O4S/c1-2-10-7-8-13-14(9-10)26-18(15(13)16(20)22)21-17(23)11-5-3-4-6-12(11)19(24)25/h10-12H,2-9H2,1H3,(H2,20,22)(H,21,23)(H,24,25)/p-1/t10-,11+,12-/m0/s1
InChIKeyNFKMJDTZKAIYKS-TUAOUCFPSA-M
XLogP1.86
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1S,2S)-2-[[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11895296
(1S,6S)-6-[[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27522723
(1R,2S,3R,4R)-3-[[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18555804
(6S)-2-(2,2-dimethylpropanoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40585115
6-ethyl-2-[(2-phenylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5233752
(6S)-2-benzamido-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 903624
2-[2-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 27518420
(1R,2R,3R,4S)-3-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 27521673
trans-(1S,2S)-2-[[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1222680
(1R,2S,3S,4R)-3-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298677
trans-(1S,2S)-2-[[(6S)-3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11894872
trans-(1S,2S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 7172696

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-(1S,2R)-2-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate (CID 11895293) is cis-(1S,2R)-2-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-(1S,2R)-2-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-(1S,2R)-2-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate is CC[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])c2C(N)=O)C1.
What is the InChIKey of cis-(1S,2R)-2-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is NFKMJDTZKAIYKS-TUAOUCFPSA-M. The full InChI is InChI=1S/C19H26N2O4S/c1-2-10-7-8-13-14(9-10)26-18(15(13)16(20)22)21-17(23)11-5-3-4-6-12(11)19(24)25/h10-12H,2-9H2,1H3,(H2,20,22)(H,21,23)(H,24,25)/p-1/t10-,11+,12-/m0/s1.
What are the key properties of cis-(1S,2R)-2-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate?
cis-(1S,2R)-2-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 11895293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).