trans-(1R,2R)-2-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

C19H26N2O4S — CID 40558883

IUPACtrans-(1R,2R)-2-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESNC(=O)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc2c1CCCCCC2
InChIInChI=1S/C19H26N2O4S/c20-16(22)15-13-9-3-1-2-4-10-14(13)26-18(15)21-17(23)11-7-5-6-8-12(11)19(24)25/h11-12H,1-10H2,(H2,20,22)(H,21,23)(H,24,25)/t11-,12-/m1/s1
InChIKeyVHMOGCXEKBECKN-VXGBXAGGSA-N
MW378.49 g/mol
LogP3.34
Rot. Bonds4

About trans-(1R,2R)-2-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 40558883) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID40558883
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Nametrans-(1R,2R)-2-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESNC(=O)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc2c1CCCCCC2
InChIInChI=1S/C19H26N2O4S/c20-16(22)15-13-9-3-1-2-4-10-14(13)26-18(15)21-17(23)11-7-5-6-8-12(11)19(24)25/h11-12H,1-10H2,(H2,20,22)(H,21,23)(H,24,25)/t11-,12-/m1/s1
InChIKeyVHMOGCXEKBECKN-VXGBXAGGSA-N
XLogP3.34
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze trans-(1R,2R)-2-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

(1R,6R)-6-[(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27521545
6-[(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2932693
(1S,6R)-6-[(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27521541
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,2S,3S,4S)-3-[(3-carbamoyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98286457
cis-(1S,2R)-2-[[3-(cyclopropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27520568
trans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2146215
(1R,2S,3R,4R)-3-[(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124722733
2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 713215
2-(cyclohexylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4684992
3-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 17378780
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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 40558883) is trans-(1R,2R)-2-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is NC(=O)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc2c1CCCCCC2.
What is the InChIKey of trans-(1R,2R)-2-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is VHMOGCXEKBECKN-VXGBXAGGSA-N. The full InChI is InChI=1S/C19H26N2O4S/c20-16(22)15-13-9-3-1-2-4-10-14(13)26-18(15)21-17(23)11-7-5-6-8-12(11)19(24)25/h11-12H,1-10H2,(H2,20,22)(H,21,23)(H,24,25)/t11-,12-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 378.49 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 40558883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).