[(1R,2S,4R)-4-[[5-(4-acetylthiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

C17H20N4O6S2 — CID 118639315

IUPAC[(1R,2S,4R)-4-[[5-(4-acetylthiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESCC(=O)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIInChI=1S/C17H20N4O6S2/c1-9(22)11-3-15(28-7-11)16(24)13-5-19-8-20-17(13)21-12-2-10(14(23)4-12)6-27-29(18,25)26/h3,5,7-8,10,12,14,23H,2,4,6H2,1H3,(H2,18,25,26)(H,19,20,21)/t10-,12-,14+/m1/s1
InChIKeyYJYSEDLYNWJECJ-QKCSRTOESA-N
MW440.50 g/mol
LogP0.74
Rot. Bonds8

About [(1R,2S,4R)-4-[[5-(4-acetylthiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

[(1R,2S,4R)-4-[[5-(4-acetylthiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 118639315) has the molecular formula C17H20N4O6S2 and a molecular weight of 440.50 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-(4-acetylthiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-4-[[5-(4-acetylthiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID118639315
Molecular FormulaC17H20N4O6S2
Molecular Weight440.50 g/mol
Exact Mass440.08
IUPAC Name[(1R,2S,4R)-4-[[5-(4-acetylthiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESCC(=O)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIInChI=1S/C17H20N4O6S2/c1-9(22)11-3-15(28-7-11)16(24)13-5-19-8-20-17(13)21-12-2-10(14(23)4-12)6-27-29(18,25)26/h3,5,7-8,10,12,14,23H,2,4,6H2,1H3,(H2,18,25,26)(H,19,20,21)/t10-,12-,14+/m1/s1
InChIKeyYJYSEDLYNWJECJ-QKCSRTOESA-N
XLogP0.74
TPSA161.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(1R,2S,4R)-4-[[5-(4-acetylthiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-(4-acetylthiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2S,4R)-4-[[5-(4-acetylthiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 118639315) is [(1R,2S,4R)-4-[[5-(4-acetylthiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2S,4R)-4-[[5-(4-acetylthiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2S,4R)-4-[[5-(4-acetylthiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is CC(=O)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1.
What is the InChIKey of [(1R,2S,4R)-4-[[5-(4-acetylthiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is YJYSEDLYNWJECJ-QKCSRTOESA-N. The full InChI is InChI=1S/C17H20N4O6S2/c1-9(22)11-3-15(28-7-11)16(24)13-5-19-8-20-17(13)21-12-2-10(14(23)4-12)6-27-29(18,25)26/h3,5,7-8,10,12,14,23H,2,4,6H2,1H3,(H2,18,25,26)(H,19,20,21)/t10-,12-,14+/m1/s1.
What are the key properties of [(1R,2S,4R)-4-[[5-(4-acetylthiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
[(1R,2S,4R)-4-[[5-(4-acetylthiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 440.50 g/mol, XLogP of 0.74, 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-acetylthiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 118639315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).