(2R)-1-[[6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]piperidin-1-ium-2-carboxamide

C19H20ClN4O2S+ — CID 135600148

IUPAC(2R)-1-[[6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]piperidin-1-ium-2-carboxamide
SMILESNC(=O)[C@H]1CCCC[NH+]1Cc1nc2cc(-c3ccc(Cl)cc3)sc2c(=O)[nH]1
InChIInChI=1S/C19H19ClN4O2S/c20-12-6-4-11(5-7-12)15-9-13-17(27-15)19(26)23-16(22-13)10-24-8-2-1-3-14(24)18(21)25/h4-7,9,14H,1-3,8,10H2,(H2,21,25)(H,22,23,26)/p+1/t14-/m1/s1
InChIKeyAFIZRKWYMWGKRF-CQSZACIVSA-O
MW403.92 g/mol
LogP1.73
Rot. Bonds4

About (2R)-1-[[6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]piperidin-1-ium-2-carboxamide

(2R)-1-[[6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]piperidin-1-ium-2-carboxamide (PubChem CID 135600148) has the molecular formula C19H20ClN4O2S+ and a molecular weight of 403.92 g/mol. Its IUPAC name is (2R)-1-[[6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]piperidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[[6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]piperidin-1-ium-2-carboxamide
PubChem CID135600148
Molecular FormulaC19H20ClN4O2S+
Molecular Weight403.92 g/mol
Exact Mass403.10
IUPAC Name(2R)-1-[[6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]piperidin-1-ium-2-carboxamide
SMILESNC(=O)[C@H]1CCCC[NH+]1Cc1nc2cc(-c3ccc(Cl)cc3)sc2c(=O)[nH]1
InChIInChI=1S/C19H19ClN4O2S/c20-12-6-4-11(5-7-12)15-9-13-17(27-15)19(26)23-16(22-13)10-24-8-2-1-3-14(24)18(21)25/h4-7,9,14H,1-3,8,10H2,(H2,21,25)(H,22,23,26)/p+1/t14-/m1/s1
InChIKeyAFIZRKWYMWGKRF-CQSZACIVSA-O
XLogP1.73
TPSA93.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.92
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-chlorophenyl)-2-[(3-oxopiperazin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135824634
6-(4-chlorophenyl)-2-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135591375
[6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 135824666
6-(4-chlorophenyl)-2-[(3,4-dimethylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135729660
6-(4-chlorophenyl)-3H-thieno[3,2-d]triazin-4-one
CID 141223112
6-(4-methoxyphenyl)-2-[(2-methylpiperidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135971015
2-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-chloro-3H-quinazolin-4-one
CID 135751834
2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
CID 167903627
2-[[[(3S,4S)-3-aminooxan-4-yl]amino]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 167794034
6-(4-fluorophenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135896073
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 137309109
2-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135971013

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]piperidin-1-ium-2-carboxamide?
The IUPAC name of (2R)-1-[[6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]piperidin-1-ium-2-carboxamide (CID 135600148) is (2R)-1-[[6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]piperidin-1-ium-2-carboxamide.
What is the SMILES notation for (2R)-1-[[6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]piperidin-1-ium-2-carboxamide?
The canonical SMILES for (2R)-1-[[6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]piperidin-1-ium-2-carboxamide is NC(=O)[C@H]1CCCC[NH+]1Cc1nc2cc(-c3ccc(Cl)cc3)sc2c(=O)[nH]1.
What is the InChIKey of (2R)-1-[[6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]piperidin-1-ium-2-carboxamide?
The InChIKey is AFIZRKWYMWGKRF-CQSZACIVSA-O. The full InChI is InChI=1S/C19H19ClN4O2S/c20-12-6-4-11(5-7-12)15-9-13-17(27-15)19(26)23-16(22-13)10-24-8-2-1-3-14(24)18(21)25/h4-7,9,14H,1-3,8,10H2,(H2,21,25)(H,22,23,26)/p+1/t14-/m1/s1.
What are the key properties of (2R)-1-[[6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]piperidin-1-ium-2-carboxamide?
(2R)-1-[[6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]piperidin-1-ium-2-carboxamide has a molecular weight of 403.92 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]piperidin-1-ium-2-carboxamide is sourced from PubChem (CID 135600148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).