1-cyclopropyl-9-methyl-8-(6-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid

C21H20N2O3S — CID 139917170

IUPAC1-cyclopropyl-9-methyl-8-(6-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(-c2cc3c(s2)C(C)NC3)ccn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C21H20N2O3S/c1-10-14(17-7-13-9-22-11(2)19(13)27-17)5-6-23-18(10)15(12-3-4-12)8-16(20(23)24)21(25)26/h5-8,11-12,22H,3-4,9H2,1-2H3,(H,25,26)
InChIKeyLVIXIODVANFDCJ-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.08
Rot. Bonds3

About 1-cyclopropyl-9-methyl-8-(6-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid

1-cyclopropyl-9-methyl-8-(6-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid (PubChem CID 139917170) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-cyclopropyl-9-methyl-8-(6-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-9-methyl-8-(6-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid
PubChem CID139917170
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name1-cyclopropyl-9-methyl-8-(6-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(-c2cc3c(s2)C(C)NC3)ccn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C21H20N2O3S/c1-10-14(17-7-13-9-22-11(2)19(13)27-17)5-6-23-18(10)15(12-3-4-12)8-16(20(23)24)21(25)26/h5-8,11-12,22H,3-4,9H2,1-2H3,(H,25,26)
InChIKeyLVIXIODVANFDCJ-UHFFFAOYSA-N
XLogP4.08
TPSA70.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-9-methyl-8-(6-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-9-methyl-8-(6-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid (CID 139917170) is 1-cyclopropyl-9-methyl-8-(6-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-9-methyl-8-(6-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-9-methyl-8-(6-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid is Cc1c(-c2cc3c(s2)C(C)NC3)ccn2c(=O)c(C(=O)O)cc(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-9-methyl-8-(6-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is LVIXIODVANFDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-10-14(17-7-13-9-22-11(2)19(13)27-17)5-6-23-18(10)15(12-3-4-12)8-16(20(23)24)21(25)26/h5-8,11-12,22H,3-4,9H2,1-2H3,(H,25,26).
What are the key properties of 1-cyclopropyl-9-methyl-8-(6-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid?
1-cyclopropyl-9-methyl-8-(6-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 380.47 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-9-methyl-8-(6-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 139917170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).