(2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(1-methylpyrazol-4-yl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid

C25H27Cl2N5O4S — CID 69433936

About (2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(1-methylpyrazol-4-yl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid

(2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(1-methylpyrazol-4-yl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid (PubChem CID 69433936) has the molecular formula C25H27Cl2N5O4S and a molecular weight of 564.50 g/mol. Its IUPAC name is (2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(1-methylpyrazol-4-yl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(1-methylpyrazol-4-yl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
• PubChem CID: 69433936
• Molecular Formula: C25H27Cl2N5O4S
• Molecular Weight: 564.50 g/mol
• Exact Mass: 563.12
• IUPAC Name: (2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(1-methylpyrazol-4-yl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
• SMILES: Cn1cc(-c2cc(C(=O)N[C@H](C(=O)O)C3(C)CCCCC3)c(NC(=O)Nc3c(Cl)cccc3Cl)s2)cn1
• InChI: InChI=1S/C25H27Cl2N5O4S/c1-25(9-4-3-5-10-25)20(23(34)35)30-21(33)15-11-18(14-12-28-32(2)13-14)37-22(15)31-24(36)29-19-16(26)7-6-8-17(19)27/h6-8,11-13,20H,3-5,9-10H2,1-2H3,(H,30,33)(H,34,35)(H2,29,31,36)/t20-/m1/s1
• InChIKey: FAQIAEYAFNWNOB-HXUWFJFHSA-N
• XLogP: 6.25
• TPSA: 125.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.50
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(1-methylpyrazol-4-yl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid?

The IUPAC name of (2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(1-methylpyrazol-4-yl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid (CID 69433936) is (2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(1-methylpyrazol-4-yl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid.

What is the SMILES notation for (2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(1-methylpyrazol-4-yl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid?

The canonical SMILES for (2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(1-methylpyrazol-4-yl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid is Cn1cc(-c2cc(C(=O)N[C@H](C(=O)O)C3(C)CCCCC3)c(NC(=O)Nc3c(Cl)cccc3Cl)s2)cn1.

What is the InChIKey of (2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(1-methylpyrazol-4-yl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid?

The InChIKey is FAQIAEYAFNWNOB-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27Cl2N5O4S/c1-25(9-4-3-5-10-25)20(23(34)35)30-21(33)15-11-18(14-12-28-32(2)13-14)37-22(15)31-24(36)29-19-16(26)7-6-8-17(19)27/h6-8,11-13,20H,3-5,9-10H2,1-2H3,(H,30,33)(H,34,35)(H2,29,31,36)/t20-/m1/s1.

What are the key properties of (2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(1-methylpyrazol-4-yl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid?

(2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(1-methylpyrazol-4-yl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid has a molecular weight of 564.50 g/mol, XLogP of 6.25, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(1-methylpyrazol-4-yl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid is sourced from PubChem (CID 69433936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).