1-(5-chlorothiophen-2-yl)sulfinyl-3-[3-fluoro-4-(4-oxo-1H-cinnolin-3-yl)phenyl]urea

C19H12ClFN4O3S2 — CID 142210432

IUPAC1-(5-chlorothiophen-2-yl)sulfinyl-3-[3-fluoro-4-(4-oxo-1H-cinnolin-3-yl)phenyl]urea
SMILESO=C(Nc1ccc(-c2n[nH]c3ccccc3c2=O)c(F)c1)NS(=O)c1ccc(Cl)s1
InChIInChI=1S/C19H12ClFN4O3S2/c20-15-7-8-16(29-15)30(28)25-19(27)22-10-5-6-11(13(21)9-10)17-18(26)12-3-1-2-4-14(12)23-24-17/h1-9H,(H,23,26)(H2,22,25,27)
InChIKeyIPMPNMJCJBTFBT-UHFFFAOYSA-N
MW462.92 g/mol
LogP4.29
Rot. Bonds4

About 1-(5-chlorothiophen-2-yl)sulfinyl-3-[3-fluoro-4-(4-oxo-1H-cinnolin-3-yl)phenyl]urea

1-(5-chlorothiophen-2-yl)sulfinyl-3-[3-fluoro-4-(4-oxo-1H-cinnolin-3-yl)phenyl]urea (PubChem CID 142210432) has the molecular formula C19H12ClFN4O3S2 and a molecular weight of 462.92 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfinyl-3-[3-fluoro-4-(4-oxo-1H-cinnolin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfinyl-3-[3-fluoro-4-(4-oxo-1H-cinnolin-3-yl)phenyl]urea
PubChem CID142210432
Molecular FormulaC19H12ClFN4O3S2
Molecular Weight462.92 g/mol
Exact Mass462.00
IUPAC Name1-(5-chlorothiophen-2-yl)sulfinyl-3-[3-fluoro-4-(4-oxo-1H-cinnolin-3-yl)phenyl]urea
SMILESO=C(Nc1ccc(-c2n[nH]c3ccccc3c2=O)c(F)c1)NS(=O)c1ccc(Cl)s1
InChIInChI=1S/C19H12ClFN4O3S2/c20-15-7-8-16(29-15)30(28)25-19(27)22-10-5-6-11(13(21)9-10)17-18(26)12-3-1-2-4-14(12)23-24-17/h1-9H,(H,23,26)(H2,22,25,27)
InChIKeyIPMPNMJCJBTFBT-UHFFFAOYSA-N
XLogP4.29
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.92
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-4-(1H-indazol-3-yl)benzoic acid
CID 118285872
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CID 142210175
1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfinylurea
CID 163904596
1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[7-[(2-methylphenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
CID 163438546
5-chloro-N-(1H-indazol-3-yl)thiophene-2-carboxamide
CID 60735598
2-fluoro-5-(1H-indazole-3-carbonylamino)benzoic acid
CID 170858296
1-[3-chloro-4-(2,5-dioxo-1H-1-benzazepin-4-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(1-hydroxy-3-oxoindol-1-ium-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(4-oxo-1H-cinnolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(1-oxoinden-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(3-oxoindol-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
CID 158001822
N-(5-chloro-2-fluorophenyl)-1H-indazole-3-carboxamide
CID 60700965
N-(3,4-difluorophenyl)-2-[[5-(1H-indazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3626957
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-hydroxy-7-(methylamino)-2-oxo-1H-quinolin-3-yl]phenyl]urea
CID 91110792
1-(3-chloro-4-fluorophenyl)-3-(1H-indol-3-yl)urea
CID 7616069
2,5-dichloro-N-(1H-indazol-3-yl)benzamide
CID 60729962

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfinyl-3-[3-fluoro-4-(4-oxo-1H-cinnolin-3-yl)phenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfinyl-3-[3-fluoro-4-(4-oxo-1H-cinnolin-3-yl)phenyl]urea (CID 142210432) is 1-(5-chlorothiophen-2-yl)sulfinyl-3-[3-fluoro-4-(4-oxo-1H-cinnolin-3-yl)phenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfinyl-3-[3-fluoro-4-(4-oxo-1H-cinnolin-3-yl)phenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfinyl-3-[3-fluoro-4-(4-oxo-1H-cinnolin-3-yl)phenyl]urea is O=C(Nc1ccc(-c2n[nH]c3ccccc3c2=O)c(F)c1)NS(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfinyl-3-[3-fluoro-4-(4-oxo-1H-cinnolin-3-yl)phenyl]urea?
The InChIKey is IPMPNMJCJBTFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN4O3S2/c20-15-7-8-16(29-15)30(28)25-19(27)22-10-5-6-11(13(21)9-10)17-18(26)12-3-1-2-4-14(12)23-24-17/h1-9H,(H,23,26)(H2,22,25,27).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfinyl-3-[3-fluoro-4-(4-oxo-1H-cinnolin-3-yl)phenyl]urea?
1-(5-chlorothiophen-2-yl)sulfinyl-3-[3-fluoro-4-(4-oxo-1H-cinnolin-3-yl)phenyl]urea has a molecular weight of 462.92 g/mol, XLogP of 4.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfinyl-3-[3-fluoro-4-(4-oxo-1H-cinnolin-3-yl)phenyl]urea is sourced from PubChem (CID 142210432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).