N-[(2-chlorophenyl)methyl]-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide

C17H16ClN3O3S — CID 22422840

IUPACN-[(2-chlorophenyl)methyl]-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide
SMILESO=C(CCCn1c(=O)[nH]c2ccsc2c1=O)NCc1ccccc1Cl
InChIInChI=1S/C17H16ClN3O3S/c18-12-5-2-1-4-11(12)10-19-14(22)6-3-8-21-16(23)15-13(7-9-25-15)20-17(21)24/h1-2,4-5,7,9H,3,6,8,10H2,(H,19,22)(H,20,24)
InChIKeyBSMLGFQRVSCOFQ-UHFFFAOYSA-N
MW377.85 g/mol
LogP2.50
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide

N-[(2-chlorophenyl)methyl]-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide (PubChem CID 22422840) has the molecular formula C17H16ClN3O3S and a molecular weight of 377.85 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide
PubChem CID22422840
Molecular FormulaC17H16ClN3O3S
Molecular Weight377.85 g/mol
Exact Mass377.06
IUPAC NameN-[(2-chlorophenyl)methyl]-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide
SMILESO=C(CCCn1c(=O)[nH]c2ccsc2c1=O)NCc1ccccc1Cl
InChIInChI=1S/C17H16ClN3O3S/c18-12-5-2-1-4-11(12)10-19-14(22)6-3-8-21-16(23)15-13(7-9-25-15)20-17(21)24/h1-2,4-5,7,9H,3,6,8,10H2,(H,19,22)(H,20,24)
InChIKeyBSMLGFQRVSCOFQ-UHFFFAOYSA-N
XLogP2.50
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)hexanamide
CID 4191578
N-[(2-chlorophenyl)methyl]-2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetamide
CID 22422819
5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]pentanamide
CID 2135221
5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-phenylpentanamide
CID 22422855
4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-methoxyethyl)butanamide
CID 15987974
N-[(2-chlorophenyl)methyl]-6-[1-[(4-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 2134757
N-[(2-chlorophenyl)methyl]-6-[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 18559083
N-[(2-methoxyphenyl)methyl]-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide
CID 3708357
4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(4-fluorophenyl)butanamide
CID 4583348
6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[2-(4-methylphenyl)ethyl]hexanamide
CID 22423579
N-[(2-chlorophenyl)methyl]-6-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 46246501

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide (CID 22422840) is N-[(2-chlorophenyl)methyl]-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide is O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide?
The InChIKey is BSMLGFQRVSCOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3S/c18-12-5-2-1-4-11(12)10-19-14(22)6-3-8-21-16(23)15-13(7-9-25-15)20-17(21)24/h1-2,4-5,7,9H,3,6,8,10H2,(H,19,22)(H,20,24).
What are the key properties of N-[(2-chlorophenyl)methyl]-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide?
N-[(2-chlorophenyl)methyl]-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide has a molecular weight of 377.85 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide is sourced from PubChem (CID 22422840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).