[4-(2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone

C28H36N4O3S — CID 42799666

IUPAC[4-(2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCCCCc1nc(N2CCN(C(=O)c3cc(OC)cc(OC)c3)CC2)c2c3c(sc2n1)CC(C)CC3
InChIInChI=1S/C28H36N4O3S/c1-5-6-7-24-29-26(25-22-9-8-18(2)14-23(22)36-27(25)30-24)31-10-12-32(13-11-31)28(33)19-15-20(34-3)17-21(16-19)35-4/h15-18H,5-14H2,1-4H3
InChIKeyYMWQJNXNHFWRFM-UHFFFAOYSA-N
MW508.69 g/mol
LogP5.14
Rot. Bonds7

About [4-(2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone

[4-(2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone (PubChem CID 42799666) has the molecular formula C28H36N4O3S and a molecular weight of 508.69 g/mol. Its IUPAC name is [4-(2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
PubChem CID42799666
Molecular FormulaC28H36N4O3S
Molecular Weight508.69 g/mol
Exact Mass508.25
IUPAC Name[4-(2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCCCCc1nc(N2CCN(C(=O)c3cc(OC)cc(OC)c3)CC2)c2c3c(sc2n1)CC(C)CC3
InChIInChI=1S/C28H36N4O3S/c1-5-6-7-24-29-26(25-22-9-8-18(2)14-23(22)36-27(25)30-24)31-10-12-32(13-11-31)28(33)19-15-20(34-3)17-21(16-19)35-4/h15-18H,5-14H2,1-4H3
InChIKeyYMWQJNXNHFWRFM-UHFFFAOYSA-N
XLogP5.14
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.69
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone with MolForge

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Related Compounds

[4-[(7S)-2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 93118213
[4-(2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 42799669
[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1466513
(2R)-1-[4-[(7S)-2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloropropan-1-one
CID 93118227
(2R)-1-[4-[(7R)-2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloropropan-1-one
CID 93118226
[4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-2-ylmethanone
CID 42797963
(4-butylphenyl)-[4-[(7S)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 93118137
(4-butylphenyl)-[4-(2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42799627
[4-[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 93117927
4-(2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine
CID 24715434
2-chloro-1-[4-[(7R)-7-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 93118160
[4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 42799592

Frequently Asked Questions

What is the IUPAC name of [4-(2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The IUPAC name of [4-(2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone (CID 42799666) is [4-(2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-(2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The canonical SMILES for [4-(2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone is CCCCc1nc(N2CCN(C(=O)c3cc(OC)cc(OC)c3)CC2)c2c3c(sc2n1)CC(C)CC3.
What is the InChIKey of [4-(2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The InChIKey is YMWQJNXNHFWRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3S/c1-5-6-7-24-29-26(25-22-9-8-18(2)14-23(22)36-27(25)30-24)31-10-12-32(13-11-31)28(33)19-15-20(34-3)17-21(16-19)35-4/h15-18H,5-14H2,1-4H3.
What are the key properties of [4-(2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
[4-(2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone has a molecular weight of 508.69 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 42799666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).