[(1R,2S,4R)-4-[[5-[4-(6-chloro-1,3-dihydro-2-benzothiophen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

C24H25ClN4O5S3 — CID 118639360

About [(1R,2S,4R)-4-[[5-[4-(6-chloro-1,3-dihydro-2-benzothiophen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

[(1R,2S,4R)-4-[[5-[4-(6-chloro-1,3-dihydro-2-benzothiophen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 118639360) has the molecular formula C24H25ClN4O5S3 and a molecular weight of 581.14 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[4-(6-chloro-1,3-dihydro-2-benzothiophen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,2S,4R)-4-[[5-[4-(6-chloro-1,3-dihydro-2-benzothiophen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• PubChem CID: 118639360
• Molecular Formula: C24H25ClN4O5S3
• Molecular Weight: 581.14 g/mol
• Exact Mass: 580.07
• IUPAC Name: [(1R,2S,4R)-4-[[5-[4-(6-chloro-1,3-dihydro-2-benzothiophen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• SMILES: Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C1SCc2ccc(Cl)cc21
• InChI: InChI=1S/C24H25ClN4O5S3/c1-12-17(23-18-5-15(25)3-2-13(18)10-35-23)7-21(36-12)22(31)19-8-27-11-28-24(19)29-16-4-14(20(30)6-16)9-34-37(26,32)33/h2-3,5,7-8,11,14,16,20,23,30H,4,6,9-10H2,1H3,(H2,26,32,33)(H,27,28,29)/t14-,16-,20+,23?/m1/s1
• InChIKey: JRYLAISXLLQDNG-JLCTYWFPSA-N
• XLogP: 3.84
• TPSA: 144.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.14
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[4-(6-chloro-1,3-dihydro-2-benzothiophen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The IUPAC name of [(1R,2S,4R)-4-[[5-[4-(6-chloro-1,3-dihydro-2-benzothiophen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 118639360) is [(1R,2S,4R)-4-[[5-[4-(6-chloro-1,3-dihydro-2-benzothiophen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

What is the SMILES notation for [(1R,2S,4R)-4-[[5-[4-(6-chloro-1,3-dihydro-2-benzothiophen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The canonical SMILES for [(1R,2S,4R)-4-[[5-[4-(6-chloro-1,3-dihydro-2-benzothiophen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C1SCc2ccc(Cl)cc21.

What is the InChIKey of [(1R,2S,4R)-4-[[5-[4-(6-chloro-1,3-dihydro-2-benzothiophen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The InChIKey is JRYLAISXLLQDNG-JLCTYWFPSA-N. The full InChI is InChI=1S/C24H25ClN4O5S3/c1-12-17(23-18-5-15(25)3-2-13(18)10-35-23)7-21(36-12)22(31)19-8-27-11-28-24(19)29-16-4-14(20(30)6-16)9-34-37(26,32)33/h2-3,5,7-8,11,14,16,20,23,30H,4,6,9-10H2,1H3,(H2,26,32,33)(H,27,28,29)/t14-,16-,20+,23?/m1/s1.

What are the key properties of [(1R,2S,4R)-4-[[5-[4-(6-chloro-1,3-dihydro-2-benzothiophen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

[(1R,2S,4R)-4-[[5-[4-(6-chloro-1,3-dihydro-2-benzothiophen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 581.14 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R)-4-[[5-[4-(6-chloro-1,3-dihydro-2-benzothiophen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 118639360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).