3-[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butylamino]-6-methylthieno[2,3-b]pyridine-2-carboxamide

C33H35N5OS2 — CID 168958623

IUPAC3-[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butylamino]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCCn1c2ccc(CNCCCCNc3c(C(N)=O)sc4nc(C)ccc34)cc2c2ccc(-c3cc(C)cs3)cc21
InChIInChI=1S/C33H35N5OS2/c1-4-38-27-12-8-22(16-26(27)24-11-9-23(17-28(24)38)29-15-20(2)19-40-29)18-35-13-5-6-14-36-30-25-10-7-21(3)37-33(25)41-31(30)32(34)39/h7-12,15-17,19,35-36H,4-6,13-14,18H2,1-3H3,(H2,34,39)
InChIKeyOGUKUHGNGPGNHJ-UHFFFAOYSA-N
MW581.81 g/mol
LogP7.85
Rot. Bonds11

About 3-[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butylamino]-6-methylthieno[2,3-b]pyridine-2-carboxamide

3-[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butylamino]-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 168958623) has the molecular formula C33H35N5OS2 and a molecular weight of 581.81 g/mol. Its IUPAC name is 3-[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butylamino]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butylamino]-6-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID168958623
Molecular FormulaC33H35N5OS2
Molecular Weight581.81 g/mol
Exact Mass581.23
IUPAC Name3-[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butylamino]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCCn1c2ccc(CNCCCCNc3c(C(N)=O)sc4nc(C)ccc34)cc2c2ccc(-c3cc(C)cs3)cc21
InChIInChI=1S/C33H35N5OS2/c1-4-38-27-12-8-22(16-26(27)24-11-9-23(17-28(24)38)29-15-20(2)19-40-29)18-35-13-5-6-14-36-30-25-10-7-21(3)37-33(25)41-31(30)32(34)39/h7-12,15-17,19,35-36H,4-6,13-14,18H2,1-3H3,(H2,34,39)
InChIKeyOGUKUHGNGPGNHJ-UHFFFAOYSA-N
XLogP7.85
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.81
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethyl]carbamate
CID 168958890
1-[6-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
CID 178034712
6-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl]hexanamide
CID 178034762
2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylethanamine
CID 171639290
2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]-N-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethyl]acetamide
CID 171506654
N-[(9-ethylcarbazol-3-yl)methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332553
N'-(9-ethylcarbazol-3-yl)-N-[[3-[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]propane-1,3-diamine;oxalic acid
CID 170909065
4-[(9-ethylcarbazol-3-yl)methylamino]-3-methylbenzamide
CID 154794555
3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[2-[2-[3-[5-[9-ethyl-6-(methylaminomethyl)carbazol-2-yl]thiophen-3-yl]prop-2-ynoylamino]ethoxy]ethyl]prop-2-ynamide
CID 168959847
tert-butyl N-[[9-ethyl-7-[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]carbazol-3-yl]methyl]-N-methylcarbamate
CID 168959953
N-[3-[(9-ethylcarbazol-3-yl)methylamino]propyl]-1H-indole-2-carboxamide
CID 175455610
2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]-N-[11-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methylamino]undecyl]acetamide
CID 171506677

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butylamino]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butylamino]-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 168958623) is 3-[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butylamino]-6-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butylamino]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butylamino]-6-methylthieno[2,3-b]pyridine-2-carboxamide is CCn1c2ccc(CNCCCCNc3c(C(N)=O)sc4nc(C)ccc34)cc2c2ccc(-c3cc(C)cs3)cc21.
What is the InChIKey of 3-[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butylamino]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is OGUKUHGNGPGNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5OS2/c1-4-38-27-12-8-22(16-26(27)24-11-9-23(17-28(24)38)29-15-20(2)19-40-29)18-35-13-5-6-14-36-30-25-10-7-21(3)37-33(25)41-31(30)32(34)39/h7-12,15-17,19,35-36H,4-6,13-14,18H2,1-3H3,(H2,34,39).
What are the key properties of 3-[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butylamino]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
3-[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butylamino]-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 581.81 g/mol, XLogP of 7.85, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butylamino]-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 168958623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).