trans-(1S,2S)-2-[(3-carbamoyl-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

C18H24N2O6S — CID 7026968

IUPACtrans-(1S,2S)-2-[(3-carbamoyl-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1c(C(=O)OC(C)C)sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1C(N)=O
InChIInChI=1S/C18H24N2O6S/c1-8(2)26-18(25)13-9(3)12(14(19)21)16(27-13)20-15(22)10-6-4-5-7-11(10)17(23)24/h8,10-11H,4-7H2,1-3H3,(H2,19,21)(H,20,22)(H,23,24)/t10-,11-/m0/s1
InChIKeyLRKPYDZVBOBEDJ-QWRGUYRKSA-N
MW396.47 g/mol
LogP2.55
Rot. Bonds6

About trans-(1S,2S)-2-[(3-carbamoyl-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[(3-carbamoyl-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 7026968) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(3-carbamoyl-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(3-carbamoyl-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID7026968
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Nametrans-(1S,2S)-2-[(3-carbamoyl-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1c(C(=O)OC(C)C)sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1C(N)=O
InChIInChI=1S/C18H24N2O6S/c1-8(2)26-18(25)13-9(3)12(14(19)21)16(27-13)20-15(22)10-6-4-5-7-11(10)17(23)24/h8,10-11H,4-7H2,1-3H3,(H2,19,21)(H,20,22)(H,23,24)/t10-,11-/m0/s1
InChIKeyLRKPYDZVBOBEDJ-QWRGUYRKSA-N
XLogP2.55
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-carbamoyl-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 11838132
propan-2-yl 4-carbamoyl-3-methyl-5-(methylamino)thiophene-2-carboxylate
CID 143196362
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-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11878466
methyl 5-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-carbamoyl-3-methylthiophene-2-carboxylate
CID 11895576
propan-2-yl 4-carbamoyl-3-methyl-5-[(2-methylbenzoyl)amino]thiophene-2-carboxylate
CID 1009060
trans-(1R,2R)-2-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 994600
cis-(1R,2S)-2-[[3-carbamoyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27522314
trans-(1S,2S)-2-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 995599
cis-(1R,2S)-2-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1014544
trans-(1R,2R)-2-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40558883
6-[(4,5-dimethyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2862774

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(3-carbamoyl-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[(3-carbamoyl-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 7026968) is trans-(1S,2S)-2-[(3-carbamoyl-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[(3-carbamoyl-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[(3-carbamoyl-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is Cc1c(C(=O)OC(C)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-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is LRKPYDZVBOBEDJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C18H24N2O6S/c1-8(2)26-18(25)13-9(3)12(14(19)21)16(27-13)20-15(22)10-6-4-5-7-11(10)17(23)24/h8,10-11H,4-7H2,1-3H3,(H2,19,21)(H,20,22)(H,23,24)/t10-,11-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(3-carbamoyl-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[(3-carbamoyl-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 396.47 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(3-carbamoyl-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 7026968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).