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

C14H17N3O5S — CID 27518356

IUPACtrans-(1S,2S)-2-[[3-(carbamoylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESNC(=O)NC(=O)c1ccsc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C14H17N3O5S/c15-14(22)17-11(19)9-5-6-23-12(9)16-10(18)7-3-1-2-4-8(7)13(20)21/h5-8H,1-4H2,(H,16,18)(H,20,21)(H3,15,17,19,22)/t7-,8-/m0/s1
InChIKeyMXTZXQGTYQXGBU-YUMQZZPRSA-N
MW339.37 g/mol
LogP1.39
Rot. Bonds4

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

trans-(1S,2S)-2-[[3-(carbamoylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 27518356) has the molecular formula C14H17N3O5S and a molecular weight of 339.37 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[3-(carbamoylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[3-(carbamoylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID27518356
Molecular FormulaC14H17N3O5S
Molecular Weight339.37 g/mol
Exact Mass339.09
IUPAC Nametrans-(1S,2S)-2-[[3-(carbamoylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESNC(=O)NC(=O)c1ccsc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C14H17N3O5S/c15-14(22)17-11(19)9-5-6-23-12(9)16-10(18)7-3-1-2-4-8(7)13(20)21/h5-8H,1-4H2,(H,16,18)(H,20,21)(H3,15,17,19,22)/t7-,8-/m0/s1
InChIKeyMXTZXQGTYQXGBU-YUMQZZPRSA-N
XLogP1.39
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1S,2S)-2-[(3-carbamoylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40623444
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
trans-(1S,2S)-2-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27525315
cis-(1R,2S)-2-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27525313
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
(1S,6S)-6-[[3-[(4-chlorophenyl)carbamoyl]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27527077
2-acetamido-N-carbamoylthiophene-3-carboxamide;N-[3-(carbamoylcarbamoyl)thiophen-2-yl]pyridine-4-carboxamide
CID 67365845
cis-(1S,2R)-2-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 868773
2-[(3-carbamoylthiophen-2-yl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid
CID 114511484

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[3-(carbamoylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[3-(carbamoylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 27518356) is trans-(1S,2S)-2-[[3-(carbamoylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[3-(carbamoylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[3-(carbamoylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is NC(=O)NC(=O)c1ccsc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-[[3-(carbamoylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is MXTZXQGTYQXGBU-YUMQZZPRSA-N. The full InChI is InChI=1S/C14H17N3O5S/c15-14(22)17-11(19)9-5-6-23-12(9)16-10(18)7-3-1-2-4-8(7)13(20)21/h5-8H,1-4H2,(H,16,18)(H,20,21)(H3,15,17,19,22)/t7-,8-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[3-(carbamoylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[[3-(carbamoylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 339.37 g/mol, XLogP of 1.39, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[3-(carbamoylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 27518356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).