[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone

C23H27N3O3S — CID 138996013

IUPAC[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2CCc3ccccc3N2C(=O)c2cc3c(s2)CCOC3)CC1
InChIInChI=1S/C23H27N3O3S/c1-24-9-11-25(12-10-24)22(27)19-7-6-16-4-2-3-5-18(16)26(19)23(28)21-14-17-15-29-13-8-20(17)30-21/h2-5,14,19H,6-13,15H2,1H3
InChIKeyPHFPDMBXQLGHFM-UHFFFAOYSA-N
MW425.55 g/mol
LogP2.56
Rot. Bonds2

About [1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone

[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 138996013) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is [1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID138996013
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2CCc3ccccc3N2C(=O)c2cc3c(s2)CCOC3)CC1
InChIInChI=1S/C23H27N3O3S/c1-24-9-11-25(12-10-24)22(27)19-7-6-16-4-2-3-5-18(16)26(19)23(28)21-14-17-15-29-13-8-20(17)30-21/h2-5,14,19H,6-13,15H2,1H3
InChIKeyPHFPDMBXQLGHFM-UHFFFAOYSA-N
XLogP2.56
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95286891
[(2S)-1-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 51729214
6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl(piperazin-1-yl)methanone
CID 82511811
6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl-(3,5-dimethylpiperazin-1-yl)methanone
CID 122147908
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone
CID 120658273
[(2R)-1-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 97311670
(1-benzoyl-2,3-dihydroindol-2-yl)-morpholin-4-ylmethanone
CID 20954563
[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone
CID 86903571
(4-methylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 17250068
[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 27233203
6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 86888001
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonylamino)phenyl]acetic acid
CID 119353158

Frequently Asked Questions

What is the IUPAC name of [1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 138996013) is [1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C2CCc3ccccc3N2C(=O)c2cc3c(s2)CCOC3)CC1.
What is the InChIKey of [1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is PHFPDMBXQLGHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-24-9-11-25(12-10-24)22(27)19-7-6-16-4-2-3-5-18(16)26(19)23(28)21-14-17-15-29-13-8-20(17)30-21/h2-5,14,19H,6-13,15H2,1H3.
What are the key properties of [1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone?
[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 425.55 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 138996013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).