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

C14H18N4O2S — CID 136689820

IUPAC(3S,4S)-N,4-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide
SMILESC[C@@H]1CNC[C@H]1C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C14H18N4O2S/c1-8-5-15-6-9(8)14(20)18(2)7-11-16-10-3-4-21-12(10)13(19)17-11/h3-4,8-9,15H,5-7H2,1-2H3,(H,16,17,19)/t8-,9-/m1/s1
InChIKeyHMLWKSCRARMPEE-RKDXNWHRSA-N
MW306.39 g/mol
LogP0.80
Rot. Bonds3

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

(3S,4S)-N,4-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide (PubChem CID 136689820) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is (3S,4S)-N,4-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N,4-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide
PubChem CID136689820
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name(3S,4S)-N,4-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide
SMILESC[C@@H]1CNC[C@H]1C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C14H18N4O2S/c1-8-5-15-6-9(8)14(20)18(2)7-11-16-10-3-4-21-12(10)13(19)17-11/h3-4,8-9,15H,5-7H2,1-2H3,(H,16,17,19)/t8-,9-/m1/s1
InChIKeyHMLWKSCRARMPEE-RKDXNWHRSA-N
XLogP0.80
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 50.80
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
N,3-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 137294343
2-chloro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]furan-3-carboxamide
CID 136729376
2-(aminomethyl)-2-ethyl-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide;hydrochloride
CID 137032711
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 137294363
2-amino-N-[2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]-2-oxoethyl]acetamide
CID 135968768
(4S)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide
CID 136847942
2-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
CID 136967428
2-[[methyl(pyrrolidin-3-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
CID 137154605
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyridine-3-carboxamide
CID 135955535
1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea
CID 137230501

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N,4-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N,4-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide (CID 136689820) is (3S,4S)-N,4-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N,4-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N,4-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide is C[C@@H]1CNC[C@H]1C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of (3S,4S)-N,4-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is HMLWKSCRARMPEE-RKDXNWHRSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-8-5-15-6-9(8)14(20)18(2)7-11-16-10-3-4-21-12(10)13(19)17-11/h3-4,8-9,15H,5-7H2,1-2H3,(H,16,17,19)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-N,4-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide?
(3S,4S)-N,4-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 306.39 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N,4-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 136689820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).