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

C31H35BrCl2N6O4S — CID 126690361

IUPACN-(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
SMILESC#C/C=C(\C=C/CCC(=O)N1CCN(CC)CC1)N/C(=N\C)c1scc(C(=O)Nc2c(Cl)c(OC)c(Br)c(OC)c2Cl)c1N=C
InChIInChI=1S/C31H35BrCl2N6O4S/c1-7-11-19(12-9-10-13-21(41)40-16-14-39(8-2)15-17-40)37-30(36-4)29-25(35-3)20(18-45-29)31(42)38-26-23(33)27(43-5)22(32)28(44-6)24(26)34/h1,9,11-12,18H,3,8,10,13-17H2,2,4-6H3,(H,36,37)(H,38,42)/b12-9-,19-11+
InChIKeyDSNDSBCTUHKODB-VXDGCQLUSA-N
MW738.54 g/mol
LogP6.40
Rot. Bonds12

About 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

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 (PubChem CID 126690361) has the molecular formula C31H35BrCl2N6O4S and a molecular weight of 738.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID126690361
Molecular FormulaC31H35BrCl2N6O4S
Molecular Weight738.54 g/mol
Exact Mass736.10
IUPAC NameN-(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
SMILESC#C/C=C(\C=C/CCC(=O)N1CCN(CC)CC1)N/C(=N\C)c1scc(C(=O)Nc2c(Cl)c(OC)c(Br)c(OC)c2Cl)c1N=C
InChIInChI=1S/C31H35BrCl2N6O4S/c1-7-11-19(12-9-10-13-21(41)40-16-14-39(8-2)15-17-40)37-30(36-4)29-25(35-3)20(18-45-29)31(42)38-26-23(33)27(43-5)22(32)28(44-6)24(26)34/h1,9,11-12,18H,3,8,10,13-17H2,2,4-6H3,(H,36,37)(H,38,42)/b12-9-,19-11+
InChIKeyDSNDSBCTUHKODB-VXDGCQLUSA-N
XLogP6.40
TPSA107.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.54
LogP ≤ 56.40
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(4-ethylpiperazin-1-yl)butylamino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 89252778
(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-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-3-oxopropanamide
CID 108944606
4-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]benzamide
CID 7964467
3-(2,6-dichloroanilino)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 109017608
N-(5-chloro-2-methoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropanamide
CID 108944601
3-(2,6-dichlorophenyl)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 100601115
4-[4-(4-ethylpiperazin-1-yl)-2-propan-2-yloxyanilino]-N-(2,4,6-trichloro-3,5-dimethoxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 87357687
3-(4-ethylpiperazin-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109017688
N-(2,6-dimethoxyphenyl)-4-ethylpiperazine-1-carboxamide
CID 108867993

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C/C=C(\C=C/CCC(=O)N1CCN(CC)CC1)N/C(=N\C)c1scc(C(=O)Nc2c(Cl)c(OC)c(Br)c(OC)c2Cl)c1N=C.
What is the InChIKey of 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?
The InChIKey is DSNDSBCTUHKODB-VXDGCQLUSA-N. The full InChI is InChI=1S/C31H35BrCl2N6O4S/c1-7-11-19(12-9-10-13-21(41)40-16-14-39(8-2)15-17-40)37-30(36-4)29-25(35-3)20(18-45-29)31(42)38-26-23(33)27(43-5)22(32)28(44-6)24(26)34/h1,9,11-12,18H,3,8,10,13-17H2,2,4-6H3,(H,36,37)(H,38,42)/b12-9-,19-11+.
What are the key properties of 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?
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 has a molecular weight of 738.54 g/mol, XLogP of 6.40, 12 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-[(3E,5Z)-9-(4-ethylpiperazin-1-yl)-9-oxonona-3,5-dien-1-yn-4-yl]-N'-methylcarbamimidoyl]-4-(methylideneamino)thiophene-3-carboxamide is sourced from PubChem (CID 126690361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).