3-cyclopentyl-5,6-dimethyl-2-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one

C25H28N4O3S2 — CID 46805948

IUPAC3-cyclopentyl-5,6-dimethyl-2-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCC(=O)N3c4ccccc4NC(=O)CC3C)n(C3CCCC3)c(=O)c2c1C
InChIInChI=1S/C25H28N4O3S2/c1-14-12-20(30)26-18-10-6-7-11-19(18)28(14)21(31)13-33-25-27-23-22(15(2)16(3)34-23)24(32)29(25)17-8-4-5-9-17/h6-7,10-11,14,17H,4-5,8-9,12-13H2,1-3H3,(H,26,30)
InChIKeyHMVPQAMPVNVPIO-UHFFFAOYSA-N
MW496.66 g/mol
LogP5.05
Rot. Bonds4

About 3-cyclopentyl-5,6-dimethyl-2-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one

3-cyclopentyl-5,6-dimethyl-2-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one (PubChem CID 46805948) has the molecular formula C25H28N4O3S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 3-cyclopentyl-5,6-dimethyl-2-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-cyclopentyl-5,6-dimethyl-2-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
PubChem CID46805948
Molecular FormulaC25H28N4O3S2
Molecular Weight496.66 g/mol
Exact Mass496.16
IUPAC Name3-cyclopentyl-5,6-dimethyl-2-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCC(=O)N3c4ccccc4NC(=O)CC3C)n(C3CCCC3)c(=O)c2c1C
InChIInChI=1S/C25H28N4O3S2/c1-14-12-20(30)26-18-10-6-7-11-19(18)28(14)21(31)13-33-25-27-23-22(15(2)16(3)34-23)24(32)29(25)17-8-4-5-9-17/h6-7,10-11,14,17H,4-5,8-9,12-13H2,1-3H3,(H,26,30)
InChIKeyHMVPQAMPVNVPIO-UHFFFAOYSA-N
XLogP5.05
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-cyclopentyl-5,6-dimethyl-2-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 55357848
3-cyclopentyl-5,6-dimethyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 24571398
(4S)-5-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8724313
(4R)-4-methyl-5-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40505813
3-cyclopentyl-5,6-dimethyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 2564060
2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 39066345
(4S)-5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7560949
4-methyl-5-(2-naphthalen-2-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 46805313
(4S)-5-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40657195
5-[2-(4-fluorophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 46805072
N-[2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-4-methoxybenzamide
CID 46814651
(4R)-5-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7533440

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-5,6-dimethyl-2-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-cyclopentyl-5,6-dimethyl-2-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one (CID 46805948) is 3-cyclopentyl-5,6-dimethyl-2-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-cyclopentyl-5,6-dimethyl-2-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-cyclopentyl-5,6-dimethyl-2-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCC(=O)N3c4ccccc4NC(=O)CC3C)n(C3CCCC3)c(=O)c2c1C.
What is the InChIKey of 3-cyclopentyl-5,6-dimethyl-2-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is HMVPQAMPVNVPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S2/c1-14-12-20(30)26-18-10-6-7-11-19(18)28(14)21(31)13-33-25-27-23-22(15(2)16(3)34-23)24(32)29(25)17-8-4-5-9-17/h6-7,10-11,14,17H,4-5,8-9,12-13H2,1-3H3,(H,26,30).
What are the key properties of 3-cyclopentyl-5,6-dimethyl-2-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
3-cyclopentyl-5,6-dimethyl-2-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 496.66 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-5,6-dimethyl-2-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46805948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).