[(1R,3S)-3-[[5-[5-methyl-4-[(3-methylphenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C24H28N4O4S2 — CID 144991693

About [(1R,3S)-3-[[5-[5-methyl-4-[(3-methylphenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R,3S)-3-[[5-[5-methyl-4-[(3-methylphenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 144991693) has the molecular formula C24H28N4O4S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is [(1R,3S)-3-[[5-[5-methyl-4-[(3-methylphenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[[5-[5-methyl-4-[(3-methylphenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• PubChem CID: 144991693
• Molecular Formula: C24H28N4O4S2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.16
• IUPAC Name: [(1R,3S)-3-[[5-[5-methyl-4-[(3-methylphenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• SMILES: Cc1cccc(Cc2cc(C(=O)c3cncnc3N[C@H]3CC[C@@H](COS(N)(=O)=O)C3)sc2C)c1
• InChI: InChI=1S/C24H28N4O4S2/c1-15-4-3-5-17(8-15)9-19-11-22(33-16(19)2)23(29)21-12-26-14-27-24(21)28-20-7-6-18(10-20)13-32-34(25,30)31/h3-5,8,11-12,14,18,20H,6-7,9-10,13H2,1-2H3,(H2,25,30,31)(H,26,27,28)/t18-,20+/m1/s1
• InChIKey: PIEKYPBIOUNFQF-QUCCMNQESA-N
• XLogP: 3.78
• TPSA: 124.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[5-[5-methyl-4-[(3-methylphenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The IUPAC name of [(1R,3S)-3-[[5-[5-methyl-4-[(3-methylphenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 144991693) is [(1R,3S)-3-[[5-[5-methyl-4-[(3-methylphenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

What is the SMILES notation for [(1R,3S)-3-[[5-[5-methyl-4-[(3-methylphenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The canonical SMILES for [(1R,3S)-3-[[5-[5-methyl-4-[(3-methylphenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is Cc1cccc(Cc2cc(C(=O)c3cncnc3N[C@H]3CC[C@@H](COS(N)(=O)=O)C3)sc2C)c1.

What is the InChIKey of [(1R,3S)-3-[[5-[5-methyl-4-[(3-methylphenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The InChIKey is PIEKYPBIOUNFQF-QUCCMNQESA-N. The full InChI is InChI=1S/C24H28N4O4S2/c1-15-4-3-5-17(8-15)9-19-11-22(33-16(19)2)23(29)21-12-26-14-27-24(21)28-20-7-6-18(10-20)13-32-34(25,30)31/h3-5,8,11-12,14,18,20H,6-7,9-10,13H2,1-2H3,(H2,25,30,31)(H,26,27,28)/t18-,20+/m1/s1.

What are the key properties of [(1R,3S)-3-[[5-[5-methyl-4-[(3-methylphenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

[(1R,3S)-3-[[5-[5-methyl-4-[(3-methylphenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 500.65 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[[5-[5-methyl-4-[(3-methylphenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 144991693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).