1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-triazolo[1,5-a]pyridin-4-ylidene]ethyl]urea

C20H15Cl2F4N5O3S2 — CID 146293744

IUPAC1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-triazolo[1,5-a]pyridin-4-ylidene]ethyl]urea
SMILESO=C(NC/C(F)=C1\CCCn2nnc(-c3ccc(C(F)(F)F)cc3)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C20H15Cl2F4N5O3S2/c21-13-8-15(35-18(13)22)36(33,34)29-19(32)27-9-14(23)12-2-1-7-31-17(12)16(28-30-31)10-3-5-11(6-4-10)20(24,25)26/h3-6,8H,1-2,7,9H2,(H2,27,29,32)/b14-12-
InChIKeyMHKXWCZYPANDBF-OWBHPGMISA-N
MW584.40 g/mol
LogP5.49
Rot. Bonds5

About 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-triazolo[1,5-a]pyridin-4-ylidene]ethyl]urea

1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-triazolo[1,5-a]pyridin-4-ylidene]ethyl]urea (PubChem CID 146293744) has the molecular formula C20H15Cl2F4N5O3S2 and a molecular weight of 584.40 g/mol. Its IUPAC name is 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-triazolo[1,5-a]pyridin-4-ylidene]ethyl]urea.

Molecular Properties

Compound Name1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-triazolo[1,5-a]pyridin-4-ylidene]ethyl]urea
PubChem CID146293744
Molecular FormulaC20H15Cl2F4N5O3S2
Molecular Weight584.40 g/mol
Exact Mass582.99
IUPAC Name1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-triazolo[1,5-a]pyridin-4-ylidene]ethyl]urea
SMILESO=C(NC/C(F)=C1\CCCn2nnc(-c3ccc(C(F)(F)F)cc3)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C20H15Cl2F4N5O3S2/c21-13-8-15(35-18(13)22)36(33,34)29-19(32)27-9-14(23)12-2-1-7-31-17(12)16(28-30-31)10-3-5-11(6-4-10)20(24,25)26/h3-6,8H,1-2,7,9H2,(H2,27,29,32)/b14-12-
InChIKeyMHKXWCZYPANDBF-OWBHPGMISA-N
XLogP5.49
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.40
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-triazolo[1,5-a]pyridin-4-ylidene]ethyl]urea?
The IUPAC name of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-triazolo[1,5-a]pyridin-4-ylidene]ethyl]urea (CID 146293744) is 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-triazolo[1,5-a]pyridin-4-ylidene]ethyl]urea.
What is the SMILES notation for 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-triazolo[1,5-a]pyridin-4-ylidene]ethyl]urea?
The canonical SMILES for 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-triazolo[1,5-a]pyridin-4-ylidene]ethyl]urea is O=C(NC/C(F)=C1\CCCn2nnc(-c3ccc(C(F)(F)F)cc3)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1.
What is the InChIKey of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-triazolo[1,5-a]pyridin-4-ylidene]ethyl]urea?
The InChIKey is MHKXWCZYPANDBF-OWBHPGMISA-N. The full InChI is InChI=1S/C20H15Cl2F4N5O3S2/c21-13-8-15(35-18(13)22)36(33,34)29-19(32)27-9-14(23)12-2-1-7-31-17(12)16(28-30-31)10-3-5-11(6-4-10)20(24,25)26/h3-6,8H,1-2,7,9H2,(H2,27,29,32)/b14-12-.
What are the key properties of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-triazolo[1,5-a]pyridin-4-ylidene]ethyl]urea?
1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-triazolo[1,5-a]pyridin-4-ylidene]ethyl]urea has a molecular weight of 584.40 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-triazolo[1,5-a]pyridin-4-ylidene]ethyl]urea is sourced from PubChem (CID 146293744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).