N-benzyl-2-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide

C20H22N4O2S — CID 166218037

IUPACN-benzyl-2-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide
SMILESCC1NCCC1C(=O)N(Cc1ccccc1)Cc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C20H22N4O2S/c1-13-15(7-9-21-13)20(26)24(11-14-5-3-2-4-6-14)12-17-22-16-8-10-27-18(16)19(25)23-17/h2-6,8,10,13,15,21H,7,9,11-12H2,1H3,(H,22,23,25)
InChIKeySYOXXLVYTSYLQH-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.51
Rot. Bonds5

About N-benzyl-2-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide

N-benzyl-2-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide (PubChem CID 166218037) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-benzyl-2-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide
PubChem CID166218037
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-benzyl-2-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide
SMILESCC1NCCC1C(=O)N(Cc1ccccc1)Cc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C20H22N4O2S/c1-13-15(7-9-21-13)20(26)24(11-14-5-3-2-4-6-14)12-17-22-16-8-10-27-18(16)19(25)23-17/h2-6,8,10,13,15,21H,7,9,11-12H2,1H3,(H,22,23,25)
InChIKeySYOXXLVYTSYLQH-UHFFFAOYSA-N
XLogP2.51
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N,2-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]cyclopropane-1-carboxamide
CID 137294354
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-phenylpyrazolidine-4-carboxamide
CID 137294464
(E)-N-benzyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 135687203
(E)-N-benzyl-3-(3-fluorophenyl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide
CID 166435672
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,3-diphenylpropanamide
CID 135955544
(3S,4S)-N,4-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide
CID 136689820
(3R)-1-(furan-2-carbonyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]piperidine-3-carboxamide
CID 135910064
2-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136532006
2-[[[(2R)-2-hydroxy-2-phenylpropyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136857776
2-[[methyl(pyrrolidin-3-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
CID 137154605
N-methyl-4-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-phenylbutanamide
CID 135893882
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2-phenylsulfanylacetamide
CID 137294321

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-benzyl-2-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide (CID 166218037) is N-benzyl-2-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-benzyl-2-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-benzyl-2-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide is CC1NCCC1C(=O)N(Cc1ccccc1)Cc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of N-benzyl-2-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is SYOXXLVYTSYLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-13-15(7-9-21-13)20(26)24(11-14-5-3-2-4-6-14)12-17-22-16-8-10-27-18(16)19(25)23-17/h2-6,8,10,13,15,21H,7,9,11-12H2,1H3,(H,22,23,25).
What are the key properties of N-benzyl-2-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide?
N-benzyl-2-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 166218037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).