6-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one

C18H17N3O2S2 — CID 37006738

IUPAC6-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCCSc3ccccc32)sc2ncn(C)c(=O)c12
InChIInChI=1S/C18H17N3O2S2/c1-11-14-16(19-10-20(2)17(14)22)25-15(11)18(23)21-8-5-9-24-13-7-4-3-6-12(13)21/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeyOIWIASMICYELOU-UHFFFAOYSA-N
MW371.49 g/mol
LogP3.45
Rot. Bonds1

About 6-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one

6-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 37006738) has the molecular formula C18H17N3O2S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID37006738
Molecular FormulaC18H17N3O2S2
Molecular Weight371.49 g/mol
Exact Mass371.08
IUPAC Name6-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCCSc3ccccc32)sc2ncn(C)c(=O)c12
InChIInChI=1S/C18H17N3O2S2/c1-11-14-16(19-10-20(2)17(14)22)25-15(11)18(23)21-8-5-9-24-13-7-4-3-6-12(13)21/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeyOIWIASMICYELOU-UHFFFAOYSA-N
XLogP3.45
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

6-(3,5-dimethylpiperidine-1-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 4085132
6-(4-benzylpiperidine-1-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 23825059
3,5-dimethyl-6-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]thieno[2,3-d]pyrimidin-4-one
CID 37333604
3,5-dimethyl-4-oxo-N-(1-phenylcyclobutyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 51273228
tert-butyl 4-(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carboxylate
CID 31517500
6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 46987280
3-benzyl-6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-one
CID 110499708
3,5-dimethyl-6-[(2R)-2-methylpiperazine-1-carbonyl]thieno[2,3-d]pyrimidin-4-one
CID 124570648
3,5-dimethyl-4-oxo-N-(2-phenylpyrimidin-5-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 134009535
3,5-dimethyl-6-(2-methylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 119470974
6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 27162757
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(4-methoxyphenyl)methanone
CID 17497583

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one (CID 37006738) is 6-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1c(C(=O)N2CCCSc3ccccc32)sc2ncn(C)c(=O)c12.
What is the InChIKey of 6-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is OIWIASMICYELOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S2/c1-11-14-16(19-10-20(2)17(14)22)25-15(11)18(23)21-8-5-9-24-13-7-4-3-6-12(13)21/h3-4,6-7,10H,5,8-9H2,1-2H3.
What are the key properties of 6-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one?
6-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 371.49 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 37006738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).