N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-5-[N-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-N'-methylcarbamimidoyl]-4-(methylideneamino)thiophene-3-carboxamide

C30H33BrCl2N6O4S — CID 138546774

IUPACN-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-5-[N-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-N'-methylcarbamimidoyl]-4-(methylideneamino)thiophene-3-carboxamide
SMILESC=Nc1c(C(=O)Nc2c(Cl)c(OC)c(Br)c(OC)c2Cl)csc1/C(=N/C)Nc1ccc(CC(=O)N2CCN(CC)CC2)cc1
InChIInChI=1S/C30H33BrCl2N6O4S/c1-6-38-11-13-39(14-12-38)20(40)15-17-7-9-18(10-8-17)36-29(35-3)28-24(34-2)19(16-44-28)30(41)37-25-22(32)26(42-4)21(31)27(43-5)23(25)33/h7-10,16H,2,6,11-15H2,1,3-5H3,(H,35,36)(H,37,41)
InChIKeySNTZWYWHURFZAX-UHFFFAOYSA-N
MW724.51 g/mol
LogP6.61
Rot. Bonds10

About N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-5-[N-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-N'-methylcarbamimidoyl]-4-(methylideneamino)thiophene-3-carboxamide

N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-5-[N-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-N'-methylcarbamimidoyl]-4-(methylideneamino)thiophene-3-carboxamide (PubChem CID 138546774) has the molecular formula C30H33BrCl2N6O4S and a molecular weight of 724.51 g/mol. Its IUPAC name is N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-5-[N-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-N'-methylcarbamimidoyl]-4-(methylideneamino)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-5-[N-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-N'-methylcarbamimidoyl]-4-(methylideneamino)thiophene-3-carboxamide
PubChem CID138546774
Molecular FormulaC30H33BrCl2N6O4S
Molecular Weight724.51 g/mol
Exact Mass722.08
IUPAC NameN-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-5-[N-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-N'-methylcarbamimidoyl]-4-(methylideneamino)thiophene-3-carboxamide
SMILESC=Nc1c(C(=O)Nc2c(Cl)c(OC)c(Br)c(OC)c2Cl)csc1/C(=N/C)Nc1ccc(CC(=O)N2CCN(CC)CC2)cc1
InChIInChI=1S/C30H33BrCl2N6O4S/c1-6-38-11-13-39(14-12-38)20(40)15-17-7-9-18(10-8-17)36-29(35-3)28-24(34-2)19(16-44-28)30(41)37-25-22(32)26(42-4)21(31)27(43-5)23(25)33/h7-10,16H,2,6,11-15H2,1,3-5H3,(H,35,36)(H,37,41)
InChIKeySNTZWYWHURFZAX-UHFFFAOYSA-N
XLogP6.61
TPSA107.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.51
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-5-[N-[(3E,5Z)-9-(4-ethylpiperazin-1-yl)-9-oxonona-3,5-dien-1-yn-4-yl]-N'-methylcarbamimidoyl]-4-(methylideneamino)thiophene-3-carboxamide
CID 126690361
N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 89252809
(E)-N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-2-[(E)-4-[(Z)-but-1-enyl]imino-4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbut-2-en-2-yl]hept-2-enamide
CID 138546766
3-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-2-methyl-3-oxopropanoic acid
CID 138001729
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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-5-[N-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-N'-methylcarbamimidoyl]-4-(methylideneamino)thiophene-3-carboxamide?
The IUPAC name of N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-5-[N-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-N'-methylcarbamimidoyl]-4-(methylideneamino)thiophene-3-carboxamide (CID 138546774) is N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-5-[N-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-N'-methylcarbamimidoyl]-4-(methylideneamino)thiophene-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-5-[N-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-N'-methylcarbamimidoyl]-4-(methylideneamino)thiophene-3-carboxamide?
The canonical SMILES for N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-5-[N-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-N'-methylcarbamimidoyl]-4-(methylideneamino)thiophene-3-carboxamide is C=Nc1c(C(=O)Nc2c(Cl)c(OC)c(Br)c(OC)c2Cl)csc1/C(=N/C)Nc1ccc(CC(=O)N2CCN(CC)CC2)cc1.
What is the InChIKey of N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-5-[N-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-N'-methylcarbamimidoyl]-4-(methylideneamino)thiophene-3-carboxamide?
The InChIKey is SNTZWYWHURFZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrCl2N6O4S/c1-6-38-11-13-39(14-12-38)20(40)15-17-7-9-18(10-8-17)36-29(35-3)28-24(34-2)19(16-44-28)30(41)37-25-22(32)26(42-4)21(31)27(43-5)23(25)33/h7-10,16H,2,6,11-15H2,1,3-5H3,(H,35,36)(H,37,41).
What are the key properties of N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-5-[N-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-N'-methylcarbamimidoyl]-4-(methylideneamino)thiophene-3-carboxamide?
N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-5-[N-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-N'-methylcarbamimidoyl]-4-(methylideneamino)thiophene-3-carboxamide has a molecular weight of 724.51 g/mol, XLogP of 6.61, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-5-[N-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-N'-methylcarbamimidoyl]-4-(methylideneamino)thiophene-3-carboxamide is sourced from PubChem (CID 138546774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).