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

C21H23N3O2S — CID 1435384

IUPAC3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide
SMILESO=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCc1ccccc1
InChIInChI=1S/C21H23N3O2S/c25-18(22-13-12-14-6-2-1-3-7-14)11-10-17-23-20(26)19-15-8-4-5-9-16(15)27-21(19)24-17/h1-3,6-7H,4-5,8-13H2,(H,22,25)(H,23,24,26)
InChIKeyVEKFELUMZSBMEF-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.15
Rot. Bonds6

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

3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide (PubChem CID 1435384) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide
PubChem CID1435384
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide
SMILESO=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCc1ccccc1
InChIInChI=1S/C21H23N3O2S/c25-18(22-13-12-14-6-2-1-3-7-14)11-10-17-23-20(26)19-15-8-4-5-9-16(15)27-21(19)24-17/h1-3,6-7H,4-5,8-13H2,(H,22,25)(H,23,24,26)
InChIKeyVEKFELUMZSBMEF-UHFFFAOYSA-N
XLogP3.15
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 215639
5-Methyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CID 209395
5-(4-methylphenyl)-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 731455
2-[({4-oxo-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-2-yl}methyl)sulfanyl]acetic acid
CID 2414076
2-(morpholin-4-ylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2096690
2,3,4,7,8,9,10,11-Octahydro[1]benzothieno[2',3':4,5]pyrimido[1,2-a]azepin-13(1H)-one
CID 623689
4H-Cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-one, 1,5,6,7,8,9-hexahydro-2-phenyl-
CID 833735
5,6,7,8-Tetrahydro-2-phenyl(1)benzothieno(2,3-d)pyrimidin-4(1H)-one
CID 209396
5-Methyl-6-phenylthieno[2,3-d]pyrimidin-4(1H)-one
CID 673139
2-(chloromethyl)-6-methyl-5-phenyl-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 2393069
N-({4-[(octylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
CID 137347757
5-(4-Ethylphenyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 724921

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide?
The IUPAC name of 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide (CID 1435384) is 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide is O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCc1ccccc1.
What is the InChIKey of 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide?
The InChIKey is VEKFELUMZSBMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c25-18(22-13-12-14-6-2-1-3-7-14)11-10-17-23-20(26)19-15-8-4-5-9-16(15)27-21(19)24-17/h1-3,6-7H,4-5,8-13H2,(H,22,25)(H,23,24,26).
What are the key properties of 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide?
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide has a molecular weight of 381.50 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 1435384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).