2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]propanediamide

C16H19N5O4S — CID 31062585

IUPAC2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]propanediamide
SMILESNC(=O)C(NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(N)=O
InChIInChI=1S/C16H19N5O4S/c17-13(23)12(14(18)24)21-10(22)6-5-9-19-15(25)11-7-3-1-2-4-8(7)26-16(11)20-9/h12H,1-6H2,(H2,17,23)(H2,18,24)(H,21,22)(H,19,20,25)
InChIKeyYWAXXTPKJDKTJI-UHFFFAOYSA-N
MW377.43 g/mol
LogP-0.75
Rot. Bonds6

About 2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]propanediamide

2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]propanediamide (PubChem CID 31062585) has the molecular formula C16H19N5O4S and a molecular weight of 377.43 g/mol. Its IUPAC name is 2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]propanediamide.

Molecular Properties

Compound Name2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]propanediamide
PubChem CID31062585
Molecular FormulaC16H19N5O4S
Molecular Weight377.43 g/mol
Exact Mass377.12
IUPAC Name2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]propanediamide
SMILESNC(=O)C(NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(N)=O
InChIInChI=1S/C16H19N5O4S/c17-13(23)12(14(18)24)21-10(22)6-5-9-19-15(25)11-7-3-1-2-4-8(7)26-16(11)20-9/h12H,1-6H2,(H2,17,23)(H2,18,24)(H,21,22)(H,19,20,25)
InChIKeyYWAXXTPKJDKTJI-UHFFFAOYSA-N
XLogP-0.75
TPSA161.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 26011590
N-[1-(1-adamantyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 17482538
N-cycloheptyl-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide
CID 20930439
3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 92746012
4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoic acid
CID 28888447
5-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]-1H-pyrazole-3-carboxamide
CID 166198619
N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;N-(3,5-dimethylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 162016193
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 24658302
N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;N-(3,5-dimethylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide;methane
CID 159491101
3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide
CID 166193797
N-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 166209436
N-[2-(oxolan-2-yl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 55544773

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]propanediamide?
The IUPAC name of 2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]propanediamide (CID 31062585) is 2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]propanediamide.
What is the SMILES notation for 2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]propanediamide?
The canonical SMILES for 2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]propanediamide is NC(=O)C(NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(N)=O.
What is the InChIKey of 2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]propanediamide?
The InChIKey is YWAXXTPKJDKTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4S/c17-13(23)12(14(18)24)21-10(22)6-5-9-19-15(25)11-7-3-1-2-4-8(7)26-16(11)20-9/h12H,1-6H2,(H2,17,23)(H2,18,24)(H,21,22)(H,19,20,25).
What are the key properties of 2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]propanediamide?
2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]propanediamide has a molecular weight of 377.43 g/mol, XLogP of -0.75, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]propanediamide is sourced from PubChem (CID 31062585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).