N-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]-1-pyridin-4-ylethenamine

C28H28Cl2N4S — CID 142105549

IUPACN-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]-1-pyridin-4-ylethenamine
SMILESC=C(NCc1c(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n(Cc2ccncc2)c1C)c1ccncc1
InChIInChI=1S/C28H28Cl2N4S/c1-18(2)27-26(16-33-19(3)22-7-11-32-12-8-22)20(4)34(17-21-5-9-31-10-6-21)28(27)35-25-14-23(29)13-24(30)15-25/h5-15,18,33H,3,16-17H2,1-2,4H3
InChIKeyLUVYGETUNZHXCN-UHFFFAOYSA-N
MW523.53 g/mol
LogP7.98
Rot. Bonds9

About N-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]-1-pyridin-4-ylethenamine

N-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]-1-pyridin-4-ylethenamine (PubChem CID 142105549) has the molecular formula C28H28Cl2N4S and a molecular weight of 523.53 g/mol. Its IUPAC name is N-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]-1-pyridin-4-ylethenamine.

Molecular Properties

Compound NameN-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]-1-pyridin-4-ylethenamine
PubChem CID142105549
Molecular FormulaC28H28Cl2N4S
Molecular Weight523.53 g/mol
Exact Mass522.14
IUPAC NameN-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]-1-pyridin-4-ylethenamine
SMILESC=C(NCc1c(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n(Cc2ccncc2)c1C)c1ccncc1
InChIInChI=1S/C28H28Cl2N4S/c1-18(2)27-26(16-33-19(3)22-7-11-32-12-8-22)20(4)34(17-21-5-9-31-10-6-21)28(27)35-25-14-23(29)13-24(30)15-25/h5-15,18,33H,3,16-17H2,1-2,4H3
InChIKeyLUVYGETUNZHXCN-UHFFFAOYSA-N
XLogP7.98
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.53
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]-1-pyridin-4-ylethenamine?
The IUPAC name of N-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]-1-pyridin-4-ylethenamine (CID 142105549) is N-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]-1-pyridin-4-ylethenamine.
What is the SMILES notation for N-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]-1-pyridin-4-ylethenamine?
The canonical SMILES for N-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]-1-pyridin-4-ylethenamine is C=C(NCc1c(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n(Cc2ccncc2)c1C)c1ccncc1.
What is the InChIKey of N-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]-1-pyridin-4-ylethenamine?
The InChIKey is LUVYGETUNZHXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4S/c1-18(2)27-26(16-33-19(3)22-7-11-32-12-8-22)20(4)34(17-21-5-9-31-10-6-21)28(27)35-25-14-23(29)13-24(30)15-25/h5-15,18,33H,3,16-17H2,1-2,4H3.
What are the key properties of N-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]-1-pyridin-4-ylethenamine?
N-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]-1-pyridin-4-ylethenamine has a molecular weight of 523.53 g/mol, XLogP of 7.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]-1-pyridin-4-ylethenamine is sourced from PubChem (CID 142105549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).