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

C28H26N4O7S2 — CID 10282068

IUPAC1-cyclopropyl-7-[4-(1,3-dihydro-2,1,3-benzoxadiazol-4-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(-c2cc3c(s2)CCCC3NS(=O)(=O)c2cccc3c2NON3)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C28H26N4O7S2/c1-38-27-15(10-11-16-25(27)32(14-8-9-14)13-18(26(16)33)28(34)35)22-12-17-19(4-2-6-21(17)40-22)31-41(36,37)23-7-3-5-20-24(23)30-39-29-20/h3,5,7,10-14,19,29-31H,2,4,6,8-9H2,1H3,(H,34,35)
InChIKeyXFMNDWCBEKUBTA-UHFFFAOYSA-N
MW594.67 g/mol
LogP4.81
Rot. Bonds7

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

1-cyclopropyl-7-[4-(1,3-dihydro-2,1,3-benzoxadiazol-4-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 10282068) has the molecular formula C28H26N4O7S2 and a molecular weight of 594.67 g/mol. Its IUPAC name is 1-cyclopropyl-7-[4-(1,3-dihydro-2,1,3-benzoxadiazol-4-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-[4-(1,3-dihydro-2,1,3-benzoxadiazol-4-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID10282068
Molecular FormulaC28H26N4O7S2
Molecular Weight594.67 g/mol
Exact Mass594.12
IUPAC Name1-cyclopropyl-7-[4-(1,3-dihydro-2,1,3-benzoxadiazol-4-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(-c2cc3c(s2)CCCC3NS(=O)(=O)c2cccc3c2NON3)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C28H26N4O7S2/c1-38-27-15(10-11-16-25(27)32(14-8-9-14)13-18(26(16)33)28(34)35)22-12-17-19(4-2-6-21(17)40-22)31-41(36,37)23-7-3-5-20-24(23)30-39-29-20/h3,5,7,10-14,19,29-31H,2,4,6,8-9H2,1H3,(H,34,35)
InChIKeyXFMNDWCBEKUBTA-UHFFFAOYSA-N
XLogP4.81
TPSA147.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.67
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-cyclopropyl-7-[4-(1,3-dihydro-2,1,3-benzoxadiazol-4-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[4-(1,3-dihydro-2,1,3-benzoxadiazol-4-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-[4-(1,3-dihydro-2,1,3-benzoxadiazol-4-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 10282068) is 1-cyclopropyl-7-[4-(1,3-dihydro-2,1,3-benzoxadiazol-4-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-[4-(1,3-dihydro-2,1,3-benzoxadiazol-4-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-[4-(1,3-dihydro-2,1,3-benzoxadiazol-4-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(-c2cc3c(s2)CCCC3NS(=O)(=O)c2cccc3c2NON3)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-7-[4-(1,3-dihydro-2,1,3-benzoxadiazol-4-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is XFMNDWCBEKUBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O7S2/c1-38-27-15(10-11-16-25(27)32(14-8-9-14)13-18(26(16)33)28(34)35)22-12-17-19(4-2-6-21(17)40-22)31-41(36,37)23-7-3-5-20-24(23)30-39-29-20/h3,5,7,10-14,19,29-31H,2,4,6,8-9H2,1H3,(H,34,35).
What are the key properties of 1-cyclopropyl-7-[4-(1,3-dihydro-2,1,3-benzoxadiazol-4-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-7-[4-(1,3-dihydro-2,1,3-benzoxadiazol-4-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 594.67 g/mol, XLogP of 4.81, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-[4-(1,3-dihydro-2,1,3-benzoxadiazol-4-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10282068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).