N-(3-methoxypropyl)-2-[[4-oxo-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C22H22N4O3S2 — CID 4994333

IUPACN-(3-methoxypropyl)-2-[[4-oxo-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOCCCNC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1Cc1cccnc1
InChIInChI=1S/C22H22N4O3S2/c1-29-11-5-10-24-18(27)14-30-22-25-19-16-7-2-3-8-17(16)31-20(19)21(28)26(22)13-15-6-4-9-23-12-15/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H,24,27)
InChIKeyGXUSNFNMOUCKIH-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.30
Rot. Bonds9

About N-(3-methoxypropyl)-2-[[4-oxo-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(3-methoxypropyl)-2-[[4-oxo-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 4994333) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-[[4-oxo-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-[[4-oxo-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID4994333
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC NameN-(3-methoxypropyl)-2-[[4-oxo-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOCCCNC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1Cc1cccnc1
InChIInChI=1S/C22H22N4O3S2/c1-29-11-5-10-24-18(27)14-30-22-25-19-16-7-2-3-8-17(16)31-20(19)21(28)26(22)13-15-6-4-9-23-12-15/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H,24,27)
InChIKeyGXUSNFNMOUCKIH-UHFFFAOYSA-N
XLogP3.30
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[[5-[(4-methoxyphenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 50771070
2-[(3-chlorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 3530682
2-[(5-benzyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 27374707
N-(2-methoxyphenyl)-2-[[3-(3-methoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3505516
2-[[3-[(2-chlorophenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 3503860
2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 18559111
2-[[3-(2-hydroxyethyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 15997857
N-benzyl-2-[(5-butyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl)sulfanyl]acetamide
CID 50771036
4-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)butanamide
CID 46256367
N-[(3-chlorophenyl)methyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 55391390
2-[(5-benzyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 27374102
2-[(5-benzyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 50770992

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-[[4-oxo-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-methoxypropyl)-2-[[4-oxo-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 4994333) is N-(3-methoxypropyl)-2-[[4-oxo-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-[[4-oxo-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-methoxypropyl)-2-[[4-oxo-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is COCCCNC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1Cc1cccnc1.
What is the InChIKey of N-(3-methoxypropyl)-2-[[4-oxo-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is GXUSNFNMOUCKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-29-11-5-10-24-18(27)14-30-22-25-19-16-7-2-3-8-17(16)31-20(19)21(28)26(22)13-15-6-4-9-23-12-15/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H,24,27).
What are the key properties of N-(3-methoxypropyl)-2-[[4-oxo-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(3-methoxypropyl)-2-[[4-oxo-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 454.58 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-[[4-oxo-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4994333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).