furan-2-yl-[4-(2,7,7-trimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone

C23H28N4O2S — CID 171352132

IUPACfuran-2-yl-[4-(2,7,7-trimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1nc(N2CCCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CC(C)(C)CC3
InChIInChI=1S/C23H28N4O2S/c1-15-24-20(19-16-7-8-23(2,3)14-18(16)30-21(19)25-15)26-9-5-10-27(12-11-26)22(28)17-6-4-13-29-17/h4,6,13H,5,7-12,14H2,1-3H3
InChIKeyHQSFJZSVDOXKCM-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.46
Rot. Bonds2

About furan-2-yl-[4-(2,7,7-trimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone

furan-2-yl-[4-(2,7,7-trimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 171352132) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is furan-2-yl-[4-(2,7,7-trimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[4-(2,7,7-trimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
PubChem CID171352132
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Namefuran-2-yl-[4-(2,7,7-trimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1nc(N2CCCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CC(C)(C)CC3
InChIInChI=1S/C23H28N4O2S/c1-15-24-20(19-16-7-8-23(2,3)14-18(16)30-21(19)25-15)26-9-5-10-27(12-11-26)22(28)17-6-4-13-29-17/h4,6,13H,5,7-12,14H2,1-3H3
InChIKeyHQSFJZSVDOXKCM-UHFFFAOYSA-N
XLogP4.46
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze furan-2-yl-[4-(2,7,7-trimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

furan-2-yl-[4-[2-(hydroxymethyl)-7,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 171349469
furan-2-yl-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 1466660
furan-2-yl-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 1149179
3-[4-(furan-2-carbonyl)piperazin-1-yl]-7,7-dimethyl-1-propan-2-yl-6,8-dihydro-5H-isoquinoline-4-carbonitrile
CID 71118653
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 2612536
furan-2-yl-[4-[6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 42673570
1-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 858953
[4-[5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 2446392
N-benzyl-4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 1468079
[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 1466567
furan-2-yl-[4-(1-hydroxycyclopentanecarbonyl)piperazin-1-yl]methanone
CID 110906971
[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 1434984

Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[4-(2,7,7-trimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of furan-2-yl-[4-(2,7,7-trimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone (CID 171352132) is furan-2-yl-[4-(2,7,7-trimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for furan-2-yl-[4-(2,7,7-trimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for furan-2-yl-[4-(2,7,7-trimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone is Cc1nc(N2CCCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CC(C)(C)CC3.
What is the InChIKey of furan-2-yl-[4-(2,7,7-trimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is HQSFJZSVDOXKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-15-24-20(19-16-7-8-23(2,3)14-18(16)30-21(19)25-15)26-9-5-10-27(12-11-26)22(28)17-6-4-13-29-17/h4,6,13H,5,7-12,14H2,1-3H3.
What are the key properties of furan-2-yl-[4-(2,7,7-trimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
furan-2-yl-[4-(2,7,7-trimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 424.57 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[4-(2,7,7-trimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 171352132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).