trans-(1S,2S)-2-[(3-carbamoylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

C13H16N2O4S — CID 40623444

IUPACtrans-(1S,2S)-2-[(3-carbamoylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESNC(=O)c1ccsc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C13H16N2O4S/c14-10(16)9-5-6-20-12(9)15-11(17)7-3-1-2-4-8(7)13(18)19/h5-8H,1-4H2,(H2,14,16)(H,15,17)(H,18,19)/t7-,8-/m0/s1
InChIKeyRQIMHYPGWUMNPO-YUMQZZPRSA-N
MW296.35 g/mol
LogP1.68
Rot. Bonds4

About trans-(1S,2S)-2-[(3-carbamoylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[(3-carbamoylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 40623444) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(3-carbamoylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(3-carbamoylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID40623444
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Nametrans-(1S,2S)-2-[(3-carbamoylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESNC(=O)c1ccsc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C13H16N2O4S/c14-10(16)9-5-6-20-12(9)15-11(17)7-3-1-2-4-8(7)13(18)19/h5-8H,1-4H2,(H2,14,16)(H,15,17)(H,18,19)/t7-,8-/m0/s1
InChIKeyRQIMHYPGWUMNPO-YUMQZZPRSA-N
XLogP1.68
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,2S)-2-[[3-(carbamoylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27518356
2-[(3-carbamoylthiophen-2-yl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid
CID 114511484
cis-(1S,2R)-2-[(3-cyanothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40623421
trans-(1S,2S)-2-[(3-cyanothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40623425
2-[(2-methylcyclopentanecarbonyl)amino]thiophene-3-carboxylic acid
CID 107175082
cis-(1S,2R)-2-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27524898
trans-(1S,2S)-2-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27520540
N-(3-carbamoylthiophen-2-yl)pyrrolidine-2-carboxamide
CID 61254641
(1R,2R,3R,4R)-3-[(3-carbamoylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 100718201
(1R,2S,3R,4S)-3-[(3-carbamoylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 51421951
cis-(1R,2S)-2-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27525313
trans-(1S,2S)-2-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27525315

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(3-carbamoylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[(3-carbamoylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 40623444) is trans-(1S,2S)-2-[(3-carbamoylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[(3-carbamoylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[(3-carbamoylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is NC(=O)c1ccsc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-[(3-carbamoylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is RQIMHYPGWUMNPO-YUMQZZPRSA-N. The full InChI is InChI=1S/C13H16N2O4S/c14-10(16)9-5-6-20-12(9)15-11(17)7-3-1-2-4-8(7)13(18)19/h5-8H,1-4H2,(H2,14,16)(H,15,17)(H,18,19)/t7-,8-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(3-carbamoylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[(3-carbamoylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(3-carbamoylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 40623444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).