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

C19H27NO5S — CID 1220036

IUPACtrans-(1S,2S)-2-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCc1c(C)sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1C(=O)OC(C)C
InChIInChI=1S/C19H27NO5S/c1-5-12-11(4)26-17(15(12)19(24)25-10(2)3)20-16(21)13-8-6-7-9-14(13)18(22)23/h10,13-14H,5-9H2,1-4H3,(H,20,21)(H,22,23)/t13-,14-/m0/s1
InChIKeySCZVEZFNEFAXEQ-KBPBESRZSA-N
MW381.49 g/mol
LogP4.01
Rot. Bonds6

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

trans-(1S,2S)-2-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 1220036) has the molecular formula C19H27NO5S and a molecular weight of 381.49 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID1220036
Molecular FormulaC19H27NO5S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC Nametrans-(1S,2S)-2-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCc1c(C)sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1C(=O)OC(C)C
InChIInChI=1S/C19H27NO5S/c1-5-12-11(4)26-17(15(12)19(24)25-10(2)3)20-16(21)13-8-6-7-9-14(13)18(22)23/h10,13-14H,5-9H2,1-4H3,(H,20,21)(H,22,23)/t13-,14-/m0/s1
InChIKeySCZVEZFNEFAXEQ-KBPBESRZSA-N
XLogP4.01
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2R,3S,4S)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51019270
2-[[3-[(4-chlorophenyl)carbamoyl]-4-ethyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17377477
(1S,2S,3S,4R)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11906885
trans-(1S,2S)-2-[(3-carbamoyl-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 7026968
2-[(3-carbamoyl-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 11838132
propan-2-yl 4-ethyl-2-[[5-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-5-oxopentanoyl]amino]-5-methylthiophene-3-carboxylate
CID 5144166
cis-(1R,2S)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 868751
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
2-[[4-ethyl-3-[(2-methoxyphenyl)carbamoyl]-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17377236
(1S,6R)-6-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1292937
(2S,3R)-3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27521789
propan-2-yl 4-ethyl-2-(hexanoylamino)-5-methylthiophene-3-carboxylate
CID 4549408

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 1220036) is trans-(1S,2S)-2-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is CCc1c(C)sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1C(=O)OC(C)C.
What is the InChIKey of trans-(1S,2S)-2-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is SCZVEZFNEFAXEQ-KBPBESRZSA-N. The full InChI is InChI=1S/C19H27NO5S/c1-5-12-11(4)26-17(15(12)19(24)25-10(2)3)20-16(21)13-8-6-7-9-14(13)18(22)23/h10,13-14H,5-9H2,1-4H3,(H,20,21)(H,22,23)/t13-,14-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 381.49 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 1220036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).