7-[4-(2-aminoethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid

C24H27N3O4S — CID 70114624

IUPAC7-[4-(2-aminoethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(-c2cc3c(s2)CCCC3NCCN)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C24H27N3O4S/c1-31-23-14(20-11-16-18(26-10-9-25)3-2-4-19(16)32-20)7-8-15-21(23)27(13-5-6-13)12-17(22(15)28)24(29)30/h7-8,11-13,18,26H,2-6,9-10,25H2,1H3,(H,29,30)
InChIKeyICUGAXHJJGHOJA-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.70
Rot. Bonds7

About 7-[4-(2-aminoethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[4-(2-aminoethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 70114624) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 7-[4-(2-aminoethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-(2-aminoethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID70114624
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name7-[4-(2-aminoethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(-c2cc3c(s2)CCCC3NCCN)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C24H27N3O4S/c1-31-23-14(20-11-16-18(26-10-9-25)3-2-4-19(16)32-20)7-8-15-21(23)27(13-5-6-13)12-17(22(15)28)24(29)30/h7-8,11-13,18,26H,2-6,9-10,25H2,1H3,(H,29,30)
InChIKeyICUGAXHJJGHOJA-UHFFFAOYSA-N
XLogP3.70
TPSA106.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-aminoethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[4-(2-aminoethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 70114624) is 7-[4-(2-aminoethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-(2-aminoethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-(2-aminoethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(-c2cc3c(s2)CCCC3NCCN)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 7-[4-(2-aminoethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is ICUGAXHJJGHOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-31-23-14(20-11-16-18(26-10-9-25)3-2-4-19(16)32-20)7-8-15-21(23)27(13-5-6-13)12-17(22(15)28)24(29)30/h7-8,11-13,18,26H,2-6,9-10,25H2,1H3,(H,29,30).
What are the key properties of 7-[4-(2-aminoethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid?
7-[4-(2-aminoethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 453.56 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-aminoethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 70114624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).