2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]acetic acid

C25H24Cl2N4O4S — CID 69435943

IUPAC2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)c1sc(-c2ccncc2)cc1NC(=O)Nc1c(Cl)cccc1Cl)C1CCCCC1
InChIInChI=1S/C25H24Cl2N4O4S/c26-17-7-4-8-18(27)22(17)30-25(35)29-19-13-20(15-9-11-28-12-10-15)36-23(19)24(34)31(14-21(32)33)16-5-2-1-3-6-16/h4,7-13,16H,1-3,5-6,14H2,(H,32,33)(H2,29,30,35)
InChIKeyACRVRTCBJXLATQ-UHFFFAOYSA-N
MW547.46 g/mol
LogP6.62
Rot. Bonds7

About 2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]acetic acid

2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]acetic acid (PubChem CID 69435943) has the molecular formula C25H24Cl2N4O4S and a molecular weight of 547.46 g/mol. Its IUPAC name is 2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]acetic acid
PubChem CID69435943
Molecular FormulaC25H24Cl2N4O4S
Molecular Weight547.46 g/mol
Exact Mass546.09
IUPAC Name2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)c1sc(-c2ccncc2)cc1NC(=O)Nc1c(Cl)cccc1Cl)C1CCCCC1
InChIInChI=1S/C25H24Cl2N4O4S/c26-17-7-4-8-18(27)22(17)30-25(35)29-19-13-20(15-9-11-28-12-10-15)36-23(19)24(34)31(14-21(32)33)16-5-2-1-3-6-16/h4,7-13,16H,1-3,5-6,14H2,(H,32,33)(H2,29,30,35)
InChIKeyACRVRTCBJXLATQ-UHFFFAOYSA-N
XLogP6.62
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.46
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]acetic acid with MolForge

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Related Compounds

(2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
CID 69431876
(2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]acetic acid
CID 11649926
2-[cyclohexyl-[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]acetic acid
CID 69433969
3-[(2,6-dichlorophenyl)carbamoylamino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 57423656
2-[cyclohexyl-[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
CID 69434457
methyl (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetate
CID 58994773
2-[cyclohexyl-[3-[(2,4-dichlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
CID 143228877
2-[cyclohexyl-[5-phenyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid
CID 69435486
(2S)-2-cyclohexyl-2-[[3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]propanoic acid
CID 57423524
cyclohexyl 2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-phenylthiophene-3-carbonyl]amino]acetate
CID 69452843
2-[cyclopentyl-(2-pyridin-4-ylacetyl)amino]acetic acid
CID 60826593
2-[cyclohexyl-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
CID 69435979

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]acetic acid (CID 69435943) is 2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]acetic acid is O=C(O)CN(C(=O)c1sc(-c2ccncc2)cc1NC(=O)Nc1c(Cl)cccc1Cl)C1CCCCC1.
What is the InChIKey of 2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]acetic acid?
The InChIKey is ACRVRTCBJXLATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O4S/c26-17-7-4-8-18(27)22(17)30-25(35)29-19-13-20(15-9-11-28-12-10-15)36-23(19)24(34)31(14-21(32)33)16-5-2-1-3-6-16/h4,7-13,16H,1-3,5-6,14H2,(H,32,33)(H2,29,30,35).
What are the key properties of 2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]acetic acid?
2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]acetic acid has a molecular weight of 547.46 g/mol, XLogP of 6.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 69435943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).