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

C18H20N2O5S — CID 27520540

IUPACtrans-(1S,2S)-2-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCc1ccco1)c1ccsc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C18H20N2O5S/c21-15(19-10-11-4-3-8-25-11)14-7-9-26-17(14)20-16(22)12-5-1-2-6-13(12)18(23)24/h3-4,7-9,12-13H,1-2,5-6,10H2,(H,19,21)(H,20,22)(H,23,24)/t12-,13-/m0/s1
InChIKeyNLFDSFQULPVLGO-STQMWFEESA-N
MW376.43 g/mol
LogP3.10
Rot. Bonds6

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

trans-(1S,2S)-2-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 27520540) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID27520540
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Nametrans-(1S,2S)-2-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCc1ccco1)c1ccsc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C18H20N2O5S/c21-15(19-10-11-4-3-8-25-11)14-7-9-26-17(14)20-16(22)12-5-1-2-6-13(12)18(23)24/h3-4,7-9,12-13H,1-2,5-6,10H2,(H,19,21)(H,20,22)(H,23,24)/t12-,13-/m0/s1
InChIKeyNLFDSFQULPVLGO-STQMWFEESA-N
XLogP3.10
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 51706057
(1R,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98299948
trans-(1S,2S)-2-[[3-(carbamoylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27518356
trans-(1S,2S)-2-[(3-carbamoylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40623444
2-[2-(furan-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 54867947
cis-(1S,2R)-2-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27524898
6-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4592767
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-(furan-2-ylmethylamino)cyclohexane-1-carboxylic acid
CID 51556928
cis-(1R,2S)-2-(furan-2-ylmethylamino)cyclohexane-1-carboxylic acid
CID 51440657
trans-(1R,3R)-3-(furan-2-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 124510443

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 27520540) is trans-(1S,2S)-2-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is O=C(NCc1ccco1)c1ccsc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is NLFDSFQULPVLGO-STQMWFEESA-N. The full InChI is InChI=1S/C18H20N2O5S/c21-15(19-10-11-4-3-8-25-11)14-7-9-26-17(14)20-16(22)12-5-1-2-6-13(12)18(23)24/h3-4,7-9,12-13H,1-2,5-6,10H2,(H,19,21)(H,20,22)(H,23,24)/t12-,13-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 376.43 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 27520540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).