N-[(2-chlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide

C19H20ClN3O2S2 — CID 3269971

IUPACN-[(2-chlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide
SMILESO=C(CCCCCn1c(=S)[nH]c2ccsc2c1=O)NCc1ccccc1Cl
InChIInChI=1S/C19H20ClN3O2S2/c20-14-7-4-3-6-13(14)12-21-16(24)8-2-1-5-10-23-18(25)17-15(9-11-27-17)22-19(23)26/h3-4,6-7,9,11H,1-2,5,8,10,12H2,(H,21,24)(H,22,26)
InChIKeyAPURDGWQDRYINH-UHFFFAOYSA-N
MW421.98 g/mol
LogP4.65
Rot. Bonds8

About N-[(2-chlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide

N-[(2-chlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide (PubChem CID 3269971) has the molecular formula C19H20ClN3O2S2 and a molecular weight of 421.98 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide
PubChem CID3269971
Molecular FormulaC19H20ClN3O2S2
Molecular Weight421.98 g/mol
Exact Mass421.07
IUPAC NameN-[(2-chlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide
SMILESO=C(CCCCCn1c(=S)[nH]c2ccsc2c1=O)NCc1ccccc1Cl
InChIInChI=1S/C19H20ClN3O2S2/c20-14-7-4-3-6-13(14)12-21-16(24)8-2-1-5-10-23-18(25)17-15(9-11-27-17)22-19(23)26/h3-4,6-7,9,11H,1-2,5,8,10,12H2,(H,21,24)(H,22,26)
InChIKeyAPURDGWQDRYINH-UHFFFAOYSA-N
XLogP4.65
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.98
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide
CID 22422840
N-[(2-methoxyphenyl)methyl]-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide
CID 3708357
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
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]hexanamide
CID 31645007
N-[(2-chlorophenyl)methyl]-2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetamide
CID 22422819
3-pentyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 43525578
6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)hexanamide
CID 4191578
5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]pentanamide
CID 2135221
N-[(2-chlorophenyl)methyl]-6-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 46246501
N-[(2-chlorophenyl)methyl]-6-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 98192576
3-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 5192175

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide (CID 3269971) is N-[(2-chlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide is O=C(CCCCCn1c(=S)[nH]c2ccsc2c1=O)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide?
The InChIKey is APURDGWQDRYINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2S2/c20-14-7-4-3-6-13(14)12-21-16(24)8-2-1-5-10-23-18(25)17-15(9-11-27-17)22-19(23)26/h3-4,6-7,9,11H,1-2,5,8,10,12H2,(H,21,24)(H,22,26).
What are the key properties of N-[(2-chlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide?
N-[(2-chlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide has a molecular weight of 421.98 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide is sourced from PubChem (CID 3269971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).