N-[(2R)-2-[[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]thiophene-2-sulfonamide

C16H20N4O3S2 — CID 163481710

IUPACN-[(2R)-2-[[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]thiophene-2-sulfonamide
SMILESCC#C[C@H](CNS(=O)(=O)c1cccs1)Nc1ncc(C(C)(C)O)cn1
InChIInChI=1S/C16H20N4O3S2/c1-4-6-13(11-19-25(22,23)14-7-5-8-24-14)20-15-17-9-12(10-18-15)16(2,3)21/h5,7-10,13,19,21H,11H2,1-3H3,(H,17,18,20)/t13-/m1/s1
InChIKeyCFCWSUBPDWPEJL-CYBMUJFWSA-N
MW380.50 g/mol
LogP1.55
Rot. Bonds7

About N-[(2R)-2-[[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]thiophene-2-sulfonamide

N-[(2R)-2-[[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]thiophene-2-sulfonamide (PubChem CID 163481710) has the molecular formula C16H20N4O3S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is N-[(2R)-2-[[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-[[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]thiophene-2-sulfonamide
PubChem CID163481710
Molecular FormulaC16H20N4O3S2
Molecular Weight380.50 g/mol
Exact Mass380.10
IUPAC NameN-[(2R)-2-[[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]thiophene-2-sulfonamide
SMILESCC#C[C@H](CNS(=O)(=O)c1cccs1)Nc1ncc(C(C)(C)O)cn1
InChIInChI=1S/C16H20N4O3S2/c1-4-6-13(11-19-25(22,23)14-7-5-8-24-14)20-15-17-9-12(10-18-15)16(2,3)21/h5,7-10,13,19,21H,11H2,1-3H3,(H,17,18,20)/t13-/m1/s1
InChIKeyCFCWSUBPDWPEJL-CYBMUJFWSA-N
XLogP1.55
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-(thiophen-2-ylsulfonylamino)propanoic acid
CID 66168152
2-[2-[(2R)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol
CID 70659774
2-phenyl-3-(thiophen-2-ylsulfonylamino)propanoic acid
CID 62882270
N-(2,2-diphenylethyl)thiophene-2-sulfonamide
CID 4994922
N-[(2S)-2-(2-chlorophenyl)-2-methoxyethyl]thiophene-2-sulfonamide
CID 99698254
tert-butyl N-[2-(thiophen-2-ylsulfonylamino)ethyl]carbamate
CID 47454485
N-(2-hydroxy-4-methoxy-2-methylbutyl)thiophene-2-sulfonamide
CID 103835023
N-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]thiophene-2-sulfonamide
CID 6930511
N-[(E,2S)-4-phenylsulfanyl-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]but-3-enyl]thiophene-2-sulfonamide
CID 163980524
N-(3-hydroxy-2-phenylpropyl)thiophene-2-sulfonamide
CID 86589102
N-[2-(2-methylphenyl)-2-pyrrolidin-1-ylethyl]thiophene-2-sulfonamide
CID 112506471
N-[(2S)-4-(oxetan-3-ylamino)-2-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pentyl]thiophene-2-sulfonamide
CID 162590171

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]thiophene-2-sulfonamide?
The IUPAC name of N-[(2R)-2-[[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]thiophene-2-sulfonamide (CID 163481710) is N-[(2R)-2-[[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(2R)-2-[[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(2R)-2-[[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]thiophene-2-sulfonamide is CC#C[C@H](CNS(=O)(=O)c1cccs1)Nc1ncc(C(C)(C)O)cn1.
What is the InChIKey of N-[(2R)-2-[[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]thiophene-2-sulfonamide?
The InChIKey is CFCWSUBPDWPEJL-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N4O3S2/c1-4-6-13(11-19-25(22,23)14-7-5-8-24-14)20-15-17-9-12(10-18-15)16(2,3)21/h5,7-10,13,19,21H,11H2,1-3H3,(H,17,18,20)/t13-/m1/s1.
What are the key properties of N-[(2R)-2-[[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]thiophene-2-sulfonamide?
N-[(2R)-2-[[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]thiophene-2-sulfonamide has a molecular weight of 380.50 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]thiophene-2-sulfonamide is sourced from PubChem (CID 163481710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).