N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide

C20H17N5O3S2 — CID 19580792

IUPACN-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2sc3c(c2c1=O)CCCC3)Nn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C20H17N5O3S2/c26-15(23-25-18(27)11-5-1-3-7-13(11)22-20(25)29)9-24-10-21-17-16(19(24)28)12-6-2-4-8-14(12)30-17/h1,3,5,7,10H,2,4,6,8-9H2,(H,22,29)(H,23,26)
InChIKeyAGSOMMRZLKRBBT-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.48
Rot. Bonds3

About N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide

N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 19580792) has the molecular formula C20H17N5O3S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID19580792
Molecular FormulaC20H17N5O3S2
Molecular Weight439.52 g/mol
Exact Mass439.08
IUPAC NameN-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2sc3c(c2c1=O)CCCC3)Nn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C20H17N5O3S2/c26-15(23-25-18(27)11-5-1-3-7-13(11)22-20(25)29)9-24-10-21-17-16(19(24)28)12-6-2-4-8-14(12)30-17/h1,3,5,7,10H,2,4,6,8-9H2,(H,22,29)(H,23,26)
InChIKeyAGSOMMRZLKRBBT-UHFFFAOYSA-N
XLogP2.48
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

11-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7886042
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 7104065
N-benzhydryl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7885819
3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 735220
2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7885862
2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-2-phenylpropyl]acetamide
CID 7630119
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
3-[2-(2-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7629422
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-quinolin-3-ylacetamide
CID 23768732
N-[2-(2-methylphenyl)ethyl]-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide
CID 112795644
N-cyclooctyl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 18195211
N-methyl-2-[[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]amino]acetamide
CID 8576927

Frequently Asked Questions

What is the IUPAC name of N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (CID 19580792) is N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)Nn1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is AGSOMMRZLKRBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S2/c26-15(23-25-18(27)11-5-1-3-7-13(11)22-20(25)29)9-24-10-21-17-16(19(24)28)12-6-2-4-8-14(12)30-17/h1,3,5,7,10H,2,4,6,8-9H2,(H,22,29)(H,23,26).
What are the key properties of N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 439.52 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 19580792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).