ethyl 1-cyclopropyl-8-[4-(cyclopropylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9-methyl-4-oxoquinolizine-3-carboxylate

C27H30N2O3S — CID 139917221

IUPACethyl 1-cyclopropyl-8-[4-(cyclopropylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9-methyl-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(-c3cc4c(s3)CCCC4NC3CC3)ccn2c1=O
InChIInChI=1S/C27H30N2O3S/c1-3-32-27(31)21-13-19(16-7-8-16)25-15(2)18(11-12-29(25)26(21)30)24-14-20-22(28-17-9-10-17)5-4-6-23(20)33-24/h11-14,16-17,22,28H,3-10H2,1-2H3
InChIKeyJGWPAMUFKFZXKX-UHFFFAOYSA-N
MW462.62 g/mol
LogP5.52
Rot. Bonds6

About ethyl 1-cyclopropyl-8-[4-(cyclopropylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9-methyl-4-oxoquinolizine-3-carboxylate

ethyl 1-cyclopropyl-8-[4-(cyclopropylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9-methyl-4-oxoquinolizine-3-carboxylate (PubChem CID 139917221) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-8-[4-(cyclopropylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9-methyl-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-8-[4-(cyclopropylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9-methyl-4-oxoquinolizine-3-carboxylate
PubChem CID139917221
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC Nameethyl 1-cyclopropyl-8-[4-(cyclopropylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9-methyl-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(-c3cc4c(s3)CCCC4NC3CC3)ccn2c1=O
InChIInChI=1S/C27H30N2O3S/c1-3-32-27(31)21-13-19(16-7-8-16)25-15(2)18(11-12-29(25)26(21)30)24-14-20-22(28-17-9-10-17)5-4-6-23(20)33-24/h11-14,16-17,22,28H,3-10H2,1-2H3
InChIKeyJGWPAMUFKFZXKX-UHFFFAOYSA-N
XLogP5.52
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-8-[4-(cyclopropylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9-methyl-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-8-[4-(cyclopropylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9-methyl-4-oxoquinolizine-3-carboxylate (CID 139917221) is ethyl 1-cyclopropyl-8-[4-(cyclopropylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9-methyl-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-8-[4-(cyclopropylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9-methyl-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-8-[4-(cyclopropylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9-methyl-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1cc(C2CC2)c2c(C)c(-c3cc4c(s3)CCCC4NC3CC3)ccn2c1=O.
What is the InChIKey of ethyl 1-cyclopropyl-8-[4-(cyclopropylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9-methyl-4-oxoquinolizine-3-carboxylate?
The InChIKey is JGWPAMUFKFZXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-3-32-27(31)21-13-19(16-7-8-16)25-15(2)18(11-12-29(25)26(21)30)24-14-20-22(28-17-9-10-17)5-4-6-23(20)33-24/h11-14,16-17,22,28H,3-10H2,1-2H3.
What are the key properties of ethyl 1-cyclopropyl-8-[4-(cyclopropylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9-methyl-4-oxoquinolizine-3-carboxylate?
ethyl 1-cyclopropyl-8-[4-(cyclopropylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9-methyl-4-oxoquinolizine-3-carboxylate has a molecular weight of 462.62 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-8-[4-(cyclopropylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9-methyl-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 139917221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).