5,5,7,7-tetramethyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide

C19H22N4O4S2 — CID 6088126

IUPAC5,5,7,7-tetramethyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide
SMILESCC1(C)Cc2c(sc(NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)c2C(N)=O)C(C)(C)N1
InChIInChI=1S/C19H22N4O4S2/c1-18(2)9-11-14(16(20)25)17(29-15(11)19(3,4)22-18)21-12(24)7-5-10-6-8-13(28-10)23(26)27/h5-8,22H,9H2,1-4H3,(H2,20,25)(H,21,24)/b7-5+
InChIKeyRKKLPRBKRARTBU-FNORWQNLSA-N
MW434.54 g/mol
LogP3.63
Rot. Bonds5

About 5,5,7,7-tetramethyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide

5,5,7,7-tetramethyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide (PubChem CID 6088126) has the molecular formula C19H22N4O4S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 5,5,7,7-tetramethyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name5,5,7,7-tetramethyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide
PubChem CID6088126
Molecular FormulaC19H22N4O4S2
Molecular Weight434.54 g/mol
Exact Mass434.11
IUPAC Name5,5,7,7-tetramethyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide
SMILESCC1(C)Cc2c(sc(NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)c2C(N)=O)C(C)(C)N1
InChIInChI=1S/C19H22N4O4S2/c1-18(2)9-11-14(16(20)25)17(29-15(11)19(3,4)22-18)21-12(24)7-5-10-6-8-13(28-10)23(26)27/h5-8,22H,9H2,1-4H3,(H2,20,25)(H,21,24)/b7-5+
InChIKeyRKKLPRBKRARTBU-FNORWQNLSA-N
XLogP3.63
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5,5,7,7-tetramethyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide with MolForge

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Related Compounds

6-acetyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 6020953
methyl 4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]benzoate
CID 3663157
6-benzyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4107308
5,5,7,7-tetramethyl-2-(pentanoylamino)-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide
CID 3408349
ethyl 2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3637955
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 4071853
2-[[4-(cyclohexylmethylsulfamoyl)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide
CID 66981165
2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3383817
ethyl 5,5,7,7-tetramethyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4560381
(E)-N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-thiophen-2-ylprop-2-enamide
CID 6089260
(E)-N-(2-hydroxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 127028695
(E)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 6305122

Frequently Asked Questions

What is the IUPAC name of 5,5,7,7-tetramethyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 5,5,7,7-tetramethyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide (CID 6088126) is 5,5,7,7-tetramethyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 5,5,7,7-tetramethyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 5,5,7,7-tetramethyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide is CC1(C)Cc2c(sc(NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)c2C(N)=O)C(C)(C)N1.
What is the InChIKey of 5,5,7,7-tetramethyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide?
The InChIKey is RKKLPRBKRARTBU-FNORWQNLSA-N. The full InChI is InChI=1S/C19H22N4O4S2/c1-18(2)9-11-14(16(20)25)17(29-15(11)19(3,4)22-18)21-12(24)7-5-10-6-8-13(28-10)23(26)27/h5-8,22H,9H2,1-4H3,(H2,20,25)(H,21,24)/b7-5+.
What are the key properties of 5,5,7,7-tetramethyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide?
5,5,7,7-tetramethyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,7,7-tetramethyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 6088126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).