1-[(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]cyclopropane-1-carbonitrile

C18H21N3OS2 — CID 71905568

IUPAC1-[(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]cyclopropane-1-carbonitrile
SMILESCc1sc2nc(SCC3(C#N)CC3)n(C3CCCC3)c(=O)c2c1C
InChIInChI=1S/C18H21N3OS2/c1-11-12(2)24-15-14(11)16(22)21(13-5-3-4-6-13)17(20-15)23-10-18(9-19)7-8-18/h13H,3-8,10H2,1-2H3
InChIKeyOBDJYSUGRXISNS-UHFFFAOYSA-N
MW359.52 g/mol
LogP4.59
Rot. Bonds4

About 1-[(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]cyclopropane-1-carbonitrile

1-[(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]cyclopropane-1-carbonitrile (PubChem CID 71905568) has the molecular formula C18H21N3OS2 and a molecular weight of 359.52 g/mol. Its IUPAC name is 1-[(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]cyclopropane-1-carbonitrile
PubChem CID71905568
Molecular FormulaC18H21N3OS2
Molecular Weight359.52 g/mol
Exact Mass359.11
IUPAC Name1-[(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]cyclopropane-1-carbonitrile
SMILESCc1sc2nc(SCC3(C#N)CC3)n(C3CCCC3)c(=O)c2c1C
InChIInChI=1S/C18H21N3OS2/c1-11-12(2)24-15-14(11)16(22)21(13-5-3-4-6-13)17(20-15)23-10-18(9-19)7-8-18/h13H,3-8,10H2,1-2H3
InChIKeyOBDJYSUGRXISNS-UHFFFAOYSA-N
XLogP4.59
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]cyclopropane-1-carbonitrile (CID 71905568) is 1-[(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]cyclopropane-1-carbonitrile is Cc1sc2nc(SCC3(C#N)CC3)n(C3CCCC3)c(=O)c2c1C.
What is the InChIKey of 1-[(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]cyclopropane-1-carbonitrile?
The InChIKey is OBDJYSUGRXISNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS2/c1-11-12(2)24-15-14(11)16(22)21(13-5-3-4-6-13)17(20-15)23-10-18(9-19)7-8-18/h13H,3-8,10H2,1-2H3.
What are the key properties of 1-[(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]cyclopropane-1-carbonitrile?
1-[(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]cyclopropane-1-carbonitrile has a molecular weight of 359.52 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 71905568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).