N-[(2-methoxyphenyl)methyl]-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide

C19H21N3O3S2 — CID 3708357

IUPACN-[(2-methoxyphenyl)methyl]-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide
SMILESCOc1ccccc1CNC(=O)CCCCn1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C19H21N3O3S2/c1-25-15-7-3-2-6-13(15)12-20-16(23)8-4-5-10-22-18(24)17-14(9-11-27-17)21-19(22)26/h2-3,6-7,9,11H,4-5,8,10,12H2,1H3,(H,20,23)(H,21,26)
InChIKeyKQNKMYUHYKMPFS-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.62
Rot. Bonds8

About N-[(2-methoxyphenyl)methyl]-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide

N-[(2-methoxyphenyl)methyl]-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide (PubChem CID 3708357) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide
PubChem CID3708357
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC NameN-[(2-methoxyphenyl)methyl]-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide
SMILESCOc1ccccc1CNC(=O)CCCCn1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C19H21N3O3S2/c1-25-15-7-3-2-6-13(15)12-20-16(23)8-4-5-10-22-18(24)17-14(9-11-27-17)21-19(22)26/h2-3,6-7,9,11H,4-5,8,10,12H2,1H3,(H,20,23)(H,21,26)
InChIKeyKQNKMYUHYKMPFS-UHFFFAOYSA-N
XLogP3.62
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide
CID 3269971
N-[(2-chlorophenyl)methyl]-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide
CID 22422840
3-pentyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 43525578
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide
CID 22422815
5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]pentanamide
CID 2135221
4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-methoxyethyl)butanamide
CID 15987974
6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)hexanamide
CID 4191578
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]hexanamide
CID 31645007
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43044903
3-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 5192175
4-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(2-methoxyphenyl)ethyl]butanamide
CID 39043523
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide (CID 3708357) is N-[(2-methoxyphenyl)methyl]-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide is COc1ccccc1CNC(=O)CCCCn1c(=S)[nH]c2ccsc2c1=O.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide?
The InChIKey is KQNKMYUHYKMPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-25-15-7-3-2-6-13(15)12-20-16(23)8-4-5-10-22-18(24)17-14(9-11-27-17)21-19(22)26/h2-3,6-7,9,11H,4-5,8,10,12H2,1H3,(H,20,23)(H,21,26).
What are the key properties of N-[(2-methoxyphenyl)methyl]-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide?
N-[(2-methoxyphenyl)methyl]-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide has a molecular weight of 403.53 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide is sourced from PubChem (CID 3708357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).