1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-thiophen-2-ylurea

C20H19N3O3S2 — CID 30374103

IUPAC1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-thiophen-2-ylurea
SMILESO=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)Nc1cccs1
InChIInChI=1S/C20H19N3O3S2/c24-20(22-19-9-5-13-27-19)21-16-10-11-18-15(14-16)6-4-12-23(18)28(25,26)17-7-2-1-3-8-17/h1-3,5,7-11,13-14H,4,6,12H2,(H2,21,22,24)
InChIKeyBFPKDHKUNCFSJS-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.53
Rot. Bonds4

About 1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-thiophen-2-ylurea

1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-thiophen-2-ylurea (PubChem CID 30374103) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-thiophen-2-ylurea.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-thiophen-2-ylurea
PubChem CID30374103
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC Name1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-thiophen-2-ylurea
SMILESO=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)Nc1cccs1
InChIInChI=1S/C20H19N3O3S2/c24-20(22-19-9-5-13-27-19)21-16-10-11-18-15(14-16)6-4-12-23(18)28(25,26)17-7-2-1-3-8-17/h1-3,5,7-11,13-14H,4,6,12H2,(H2,21,22,24)
InChIKeyBFPKDHKUNCFSJS-UHFFFAOYSA-N
XLogP4.53
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-thiophen-2-ylurea?
The IUPAC name of 1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-thiophen-2-ylurea (CID 30374103) is 1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-thiophen-2-ylurea.
What is the SMILES notation for 1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-thiophen-2-ylurea?
The canonical SMILES for 1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-thiophen-2-ylurea is O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)Nc1cccs1.
What is the InChIKey of 1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-thiophen-2-ylurea?
The InChIKey is BFPKDHKUNCFSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c24-20(22-19-9-5-13-27-19)21-16-10-11-18-15(14-16)6-4-12-23(18)28(25,26)17-7-2-1-3-8-17/h1-3,5,7-11,13-14H,4,6,12H2,(H2,21,22,24).
What are the key properties of 1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-thiophen-2-ylurea?
1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-thiophen-2-ylurea has a molecular weight of 413.52 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-thiophen-2-ylurea is sourced from PubChem (CID 30374103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).