(5S)-5-[[4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]-5-methylcycloheptene-1-carboxylic acid

C30H34ClFN4O6S2 — CID 170258559

About (5S)-5-[[4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]-5-methylcycloheptene-1-carboxylic acid

(5S)-5-[[4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]-5-methylcycloheptene-1-carboxylic acid (PubChem CID 170258559) has the molecular formula C30H34ClFN4O6S2 and a molecular weight of 665.21 g/mol. Its IUPAC name is (5S)-5-[[4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]-5-methylcycloheptene-1-carboxylic acid.

Molecular Properties

• Compound Name: (5S)-5-[[4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]-5-methylcycloheptene-1-carboxylic acid
• PubChem CID: 170258559
• Molecular Formula: C30H34ClFN4O6S2
• Molecular Weight: 665.21 g/mol
• Exact Mass: 664.16
• IUPAC Name: (5S)-5-[[4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]-5-methylcycloheptene-1-carboxylic acid
• SMILES: COC(=O)C1=C(C2CCN(S(=O)(=O)C[C@@]3(C)CCC=C(C(=O)O)CC3)CC2)NC(c2nccs2)=N[C@@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C30H34ClFN4O6S2/c1-30(10-3-4-19(7-11-30)28(37)38)17-44(40,41)36-13-8-18(9-14-36)24-23(29(39)42-2)25(21-6-5-20(32)16-22(21)31)35-26(34-24)27-33-12-15-43-27/h4-6,12,15-16,18,25H,3,7-11,13-14,17H2,1-2H3,(H,34,35)(H,37,38)/t25-,30+/m1/s1
• InChIKey: XYDPPYBXEOQZNP-RNAHPLFWSA-N
• XLogP: 5.09
• TPSA: 138.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.21
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]-5-methylcycloheptene-1-carboxylic acid?

The IUPAC name of (5S)-5-[[4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]-5-methylcycloheptene-1-carboxylic acid (CID 170258559) is (5S)-5-[[4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]-5-methylcycloheptene-1-carboxylic acid.

What is the SMILES notation for (5S)-5-[[4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]-5-methylcycloheptene-1-carboxylic acid?

The canonical SMILES for (5S)-5-[[4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]-5-methylcycloheptene-1-carboxylic acid is COC(=O)C1=C(C2CCN(S(=O)(=O)C[C@@]3(C)CCC=C(C(=O)O)CC3)CC2)NC(c2nccs2)=N[C@@H]1c1ccc(F)cc1Cl.

What is the InChIKey of (5S)-5-[[4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]-5-methylcycloheptene-1-carboxylic acid?

The InChIKey is XYDPPYBXEOQZNP-RNAHPLFWSA-N. The full InChI is InChI=1S/C30H34ClFN4O6S2/c1-30(10-3-4-19(7-11-30)28(37)38)17-44(40,41)36-13-8-18(9-14-36)24-23(29(39)42-2)25(21-6-5-20(32)16-22(21)31)35-26(34-24)27-33-12-15-43-27/h4-6,12,15-16,18,25H,3,7-11,13-14,17H2,1-2H3,(H,34,35)(H,37,38)/t25-,30+/m1/s1.

What are the key properties of (5S)-5-[[4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]-5-methylcycloheptene-1-carboxylic acid?

(5S)-5-[[4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]-5-methylcycloheptene-1-carboxylic acid has a molecular weight of 665.21 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]-5-methylcycloheptene-1-carboxylic acid is sourced from PubChem (CID 170258559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).