3-chloro-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-propan-2-yloxybenzamide

C19H20ClN3O4S — CID 135857885

IUPAC3-chloro-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-propan-2-yloxybenzamide
SMILESCOc1cc(C(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cc(Cl)c1OC(C)C
InChIInChI=1S/C19H20ClN3O4S/c1-10(2)27-16-12(20)7-11(8-14(16)26-4)19(25)23(3)9-15-21-13-5-6-28-17(13)18(24)22-15/h5-8,10H,9H2,1-4H3,(H,21,22,24)
InChIKeyKOOWEHUMOFPKMO-UHFFFAOYSA-N
MW421.91 g/mol
LogP3.71
Rot. Bonds6

About 3-chloro-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-propan-2-yloxybenzamide

3-chloro-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-propan-2-yloxybenzamide (PubChem CID 135857885) has the molecular formula C19H20ClN3O4S and a molecular weight of 421.91 g/mol. Its IUPAC name is 3-chloro-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-chloro-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-propan-2-yloxybenzamide
PubChem CID135857885
Molecular FormulaC19H20ClN3O4S
Molecular Weight421.91 g/mol
Exact Mass421.09
IUPAC Name3-chloro-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-propan-2-yloxybenzamide
SMILESCOc1cc(C(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cc(Cl)c1OC(C)C
InChIInChI=1S/C19H20ClN3O4S/c1-10(2)27-16-12(20)7-11(8-14(16)26-4)19(25)23(3)9-15-21-13-5-6-28-17(13)18(24)22-15/h5-8,10H,9H2,1-4H3,(H,21,22,24)
InChIKeyKOOWEHUMOFPKMO-UHFFFAOYSA-N
XLogP3.71
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-4-ethoxy-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
CID 135900624
4-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]naphthalene-1-carboxamide
CID 135926948
2-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
CID 136967428
2,4-dichloro-5-fluoro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
CID 135926949
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 137294363
methyl 5-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]carbamoyl]thiophene-2-carboxylate
CID 137278323
(2R)-2-(4-chlorophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
CID 135877118
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]pyridine-3-carboxamide
CID 135955535
2-chloro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]furan-3-carboxamide
CID 136729376
N,4-dimethyl-3-nitro-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
CID 135900640
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-(trifluoromethylsulfanyl)benzamide
CID 135857892

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-propan-2-yloxybenzamide?
The IUPAC name of 3-chloro-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-propan-2-yloxybenzamide (CID 135857885) is 3-chloro-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-chloro-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-chloro-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-propan-2-yloxybenzamide is COc1cc(C(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cc(Cl)c1OC(C)C.
What is the InChIKey of 3-chloro-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-propan-2-yloxybenzamide?
The InChIKey is KOOWEHUMOFPKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4S/c1-10(2)27-16-12(20)7-11(8-14(16)26-4)19(25)23(3)9-15-21-13-5-6-28-17(13)18(24)22-15/h5-8,10H,9H2,1-4H3,(H,21,22,24).
What are the key properties of 3-chloro-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-propan-2-yloxybenzamide?
3-chloro-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-propan-2-yloxybenzamide has a molecular weight of 421.91 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 135857885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).