N-[2-(N-butyl-C-phenylcarbonimidoyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-yl]-4-nitrobenzamide

C28H28N4O4S — CID 16761605

IUPACN-[2-(N-butyl-C-phenylcarbonimidoyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-yl]-4-nitrobenzamide
SMILESCCCC/N=C(\c1ccccc1)c1sc2nc(C)cc(COC)c2c1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H28N4O4S/c1-4-5-15-29-24(19-9-7-6-8-10-19)26-25(23-21(17-36-3)16-18(2)30-28(23)37-26)31-27(33)20-11-13-22(14-12-20)32(34)35/h6-14,16H,4-5,15,17H2,1-3H3,(H,31,33)/b29-24+
InChIKeyKQPPWSWMPDYLHA-RMLRFSFXSA-N
MW516.62 g/mol
LogP6.55
Rot. Bonds10

About N-[2-(N-butyl-C-phenylcarbonimidoyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-yl]-4-nitrobenzamide

N-[2-(N-butyl-C-phenylcarbonimidoyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-yl]-4-nitrobenzamide (PubChem CID 16761605) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is N-[2-(N-butyl-C-phenylcarbonimidoyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(N-butyl-C-phenylcarbonimidoyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-yl]-4-nitrobenzamide
PubChem CID16761605
Molecular FormulaC28H28N4O4S
Molecular Weight516.62 g/mol
Exact Mass516.18
IUPAC NameN-[2-(N-butyl-C-phenylcarbonimidoyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-yl]-4-nitrobenzamide
SMILESCCCC/N=C(\c1ccccc1)c1sc2nc(C)cc(COC)c2c1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H28N4O4S/c1-4-5-15-29-24(19-9-7-6-8-10-19)26-25(23-21(17-36-3)16-18(2)30-28(23)37-26)31-27(33)20-11-13-22(14-12-20)32(34)35/h6-14,16H,4-5,15,17H2,1-3H3,(H,31,33)/b29-24+
InChIKeyKQPPWSWMPDYLHA-RMLRFSFXSA-N
XLogP6.55
TPSA106.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-benzoyl-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-yl]-2-chloroacetamide
CID 16761636
2-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-nitrophenolate
CID 7030010
ethyl 3-(furan-2-carbonylamino)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxylate
CID 5299683
3-amino-N-(2-cyanophenyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 126069710
N-butyl-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 3236725
ethyl 4,6-dimethyl-3-[(3-phenoxybenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate
CID 2373730
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
4-benzamido-N-(2-methoxy-4-nitrophenyl)benzamide
CID 17153277
N-(2-ethyl-6-methyl-4-nitrophenyl)-4-phenylbenzamide
CID 50880684
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
ethyl N-[5-[(4-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 121065548
ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 1144074

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-butyl-C-phenylcarbonimidoyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-yl]-4-nitrobenzamide?
The IUPAC name of N-[2-(N-butyl-C-phenylcarbonimidoyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-yl]-4-nitrobenzamide (CID 16761605) is N-[2-(N-butyl-C-phenylcarbonimidoyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-(N-butyl-C-phenylcarbonimidoyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-yl]-4-nitrobenzamide?
The canonical SMILES for N-[2-(N-butyl-C-phenylcarbonimidoyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-yl]-4-nitrobenzamide is CCCC/N=C(\c1ccccc1)c1sc2nc(C)cc(COC)c2c1NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(N-butyl-C-phenylcarbonimidoyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-yl]-4-nitrobenzamide?
The InChIKey is KQPPWSWMPDYLHA-RMLRFSFXSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-4-5-15-29-24(19-9-7-6-8-10-19)26-25(23-21(17-36-3)16-18(2)30-28(23)37-26)31-27(33)20-11-13-22(14-12-20)32(34)35/h6-14,16H,4-5,15,17H2,1-3H3,(H,31,33)/b29-24+.
What are the key properties of N-[2-(N-butyl-C-phenylcarbonimidoyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-yl]-4-nitrobenzamide?
N-[2-(N-butyl-C-phenylcarbonimidoyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-yl]-4-nitrobenzamide has a molecular weight of 516.62 g/mol, XLogP of 6.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-butyl-C-phenylcarbonimidoyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-yl]-4-nitrobenzamide is sourced from PubChem (CID 16761605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).