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

C17H19ClN4O5S2 — CID 139354384

IUPAC[(1R,3S)-3-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESCC(=O)c1cc(C(=O)c2cncnc2N[C@H]2CC[C@@H](COS(N)(=O)=O)C2)sc1Cl
InChIInChI=1S/C17H19ClN4O5S2/c1-9(23)12-5-14(28-16(12)18)15(24)13-6-20-8-21-17(13)22-11-3-2-10(4-11)7-27-29(19,25)26/h5-6,8,10-11H,2-4,7H2,1H3,(H2,19,25,26)(H,20,21,22)/t10-,11+/m1/s1
InChIKeyNQVHLPKUKUKXDT-MNOVXSKESA-N
MW458.95 g/mol
LogP2.43
Rot. Bonds8

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

[(1R,3S)-3-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 139354384) has the molecular formula C17H19ClN4O5S2 and a molecular weight of 458.95 g/mol. Its IUPAC name is [(1R,3S)-3-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,3S)-3-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID139354384
Molecular FormulaC17H19ClN4O5S2
Molecular Weight458.95 g/mol
Exact Mass458.05
IUPAC Name[(1R,3S)-3-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESCC(=O)c1cc(C(=O)c2cncnc2N[C@H]2CC[C@@H](COS(N)(=O)=O)C2)sc1Cl
InChIInChI=1S/C17H19ClN4O5S2/c1-9(23)12-5-14(28-16(12)18)15(24)13-6-20-8-21-17(13)22-11-3-2-10(4-11)7-27-29(19,25)26/h5-6,8,10-11H,2-4,7H2,1H3,(H2,19,25,26)(H,20,21,22)/t10-,11+/m1/s1
InChIKeyNQVHLPKUKUKXDT-MNOVXSKESA-N
XLogP2.43
TPSA141.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,3S)-3-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 139354384) is [(1R,3S)-3-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,3S)-3-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,3S)-3-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is CC(=O)c1cc(C(=O)c2cncnc2N[C@H]2CC[C@@H](COS(N)(=O)=O)C2)sc1Cl.
What is the InChIKey of [(1R,3S)-3-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is NQVHLPKUKUKXDT-MNOVXSKESA-N. The full InChI is InChI=1S/C17H19ClN4O5S2/c1-9(23)12-5-14(28-16(12)18)15(24)13-6-20-8-21-17(13)22-11-3-2-10(4-11)7-27-29(19,25)26/h5-6,8,10-11H,2-4,7H2,1H3,(H2,19,25,26)(H,20,21,22)/t10-,11+/m1/s1.
What are the key properties of [(1R,3S)-3-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
[(1R,3S)-3-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 458.95 g/mol, XLogP of 2.43, 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-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 139354384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).