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

C20H17N3O5S2 — CID 135954329

IUPAC3-(benzenesulfonylmethyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]furan-2-carboxamide
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1occc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17N3O5S2/c1-23(11-16-21-15-8-10-29-18(15)19(24)22-16)20(25)17-13(7-9-28-17)12-30(26,27)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,21,22,24)
InChIKeyLMWHMHWCBTWXIQ-UHFFFAOYSA-N
MW443.51 g/mol
LogP2.82
Rot. Bonds6

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

3-(benzenesulfonylmethyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]furan-2-carboxamide (PubChem CID 135954329) has the molecular formula C20H17N3O5S2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]furan-2-carboxamide
PubChem CID135954329
Molecular FormulaC20H17N3O5S2
Molecular Weight443.51 g/mol
Exact Mass443.06
IUPAC Name3-(benzenesulfonylmethyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]furan-2-carboxamide
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1occc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17N3O5S2/c1-23(11-16-21-15-8-10-29-18(15)19(24)22-16)20(25)17-13(7-9-28-17)12-30(26,27)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,21,22,24)
InChIKeyLMWHMHWCBTWXIQ-UHFFFAOYSA-N
XLogP2.82
TPSA113.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]furan-3-carboxamide
CID 136729376
3-(benzenesulfonylmethyl)-N-methyl-N-[(2-methylphenyl)methyl]furan-2-carboxamide
CID 51283759
N,3-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 137294343
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,3-diphenylpropanamide
CID 135955544
2-benzyl-N,4-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-1,3-thiazole-5-carboxamide
CID 135887672
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]methanesulfonamide
CID 135992532
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2-phenylsulfanylacetamide
CID 137294321
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyridine-3-carboxamide
CID 135955535
N-methyl-4-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-phenylbutanamide
CID 135893882
N,3-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]furan-2-carboxamide
CID 135570319
N-methyl-6-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-1-phenylpyridazine-3-carboxamide
CID 137287046
4-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]naphthalene-1-carboxamide
CID 135926948

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]furan-2-carboxamide?
The IUPAC name of 3-(benzenesulfonylmethyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]furan-2-carboxamide (CID 135954329) is 3-(benzenesulfonylmethyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]furan-2-carboxamide?
The canonical SMILES for 3-(benzenesulfonylmethyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]furan-2-carboxamide is CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1occc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]furan-2-carboxamide?
The InChIKey is LMWHMHWCBTWXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S2/c1-23(11-16-21-15-8-10-29-18(15)19(24)22-16)20(25)17-13(7-9-28-17)12-30(26,27)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,21,22,24).
What are the key properties of 3-(benzenesulfonylmethyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]furan-2-carboxamide?
3-(benzenesulfonylmethyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]furan-2-carboxamide has a molecular weight of 443.51 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 135954329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).