[(1R,3S)-3-[[5-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C24H25ClN4O4S3 — CID 139354441

About [(1R,3S)-3-[[5-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R,3S)-3-[[5-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 139354441) has the molecular formula C24H25ClN4O4S3 and a molecular weight of 565.14 g/mol. Its IUPAC name is [(1R,3S)-3-[[5-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[[5-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• PubChem CID: 139354441
• Molecular Formula: C24H25ClN4O4S3
• Molecular Weight: 565.14 g/mol
• Exact Mass: 564.07
• IUPAC Name: [(1R,3S)-3-[[5-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• SMILES: NS(=O)(=O)OC[C@@H]1CC[C@H](Nc2ncncc2C(=O)c2cc(C3SCCc4ccc(Cl)cc43)cs2)C1
• InChI: InChI=1S/C24H25ClN4O4S3/c25-17-3-2-15-5-6-34-23(19(15)9-17)16-8-21(35-12-16)22(30)20-10-27-13-28-24(20)29-18-4-1-14(7-18)11-33-36(26,31)32/h2-3,8-10,12-14,18,23H,1,4-7,11H2,(H2,26,31,32)(H,27,28,29)/t14-,18+,23?/m1/s1
• InChIKey: RLLAKYPTAJLPFZ-HNIRVPPYSA-N
• XLogP: 4.60
• TPSA: 124.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.14
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[5-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The IUPAC name of [(1R,3S)-3-[[5-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 139354441) is [(1R,3S)-3-[[5-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

What is the SMILES notation for [(1R,3S)-3-[[5-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The canonical SMILES for [(1R,3S)-3-[[5-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@@H]1CC[C@H](Nc2ncncc2C(=O)c2cc(C3SCCc4ccc(Cl)cc43)cs2)C1.

What is the InChIKey of [(1R,3S)-3-[[5-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The InChIKey is RLLAKYPTAJLPFZ-HNIRVPPYSA-N. The full InChI is InChI=1S/C24H25ClN4O4S3/c25-17-3-2-15-5-6-34-23(19(15)9-17)16-8-21(35-12-16)22(30)20-10-27-13-28-24(20)29-18-4-1-14(7-18)11-33-36(26,31)32/h2-3,8-10,12-14,18,23H,1,4-7,11H2,(H2,26,31,32)(H,27,28,29)/t14-,18+,23?/m1/s1.

What are the key properties of [(1R,3S)-3-[[5-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

[(1R,3S)-3-[[5-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 565.14 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[[5-[4-(7-chloro-3,4-dihydro-1H-isothiochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 139354441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).