tert-butyl N-[2-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(furan-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate

C36H34N4O6S2 — CID 90722330

IUPACtert-butyl N-[2-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(furan-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(Cc1ccccc1)NC(=O)c1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)c(-c2ccoc2)s1
InChIInChI=1S/C36H34N4O6S2/c1-36(2,3)46-35(42)38-21-26(19-24-11-6-4-7-12-24)39-34(41)31-20-29(32(47-31)25-16-18-45-23-25)30-22-40(33-28(30)15-10-17-37-33)48(43,44)27-13-8-5-9-14-27/h4-18,20,22-23,26H,19,21H2,1-3H3,(H,38,42)(H,39,41)
InChIKeyWBOSGSSPIIWPTE-UHFFFAOYSA-N
MW682.82 g/mol
LogP7.13
Rot. Bonds10

About tert-butyl N-[2-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(furan-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate

tert-butyl N-[2-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(furan-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate (PubChem CID 90722330) has the molecular formula C36H34N4O6S2 and a molecular weight of 682.82 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(furan-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(furan-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate
PubChem CID90722330
Molecular FormulaC36H34N4O6S2
Molecular Weight682.82 g/mol
Exact Mass682.19
IUPAC Nametert-butyl N-[2-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(furan-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(Cc1ccccc1)NC(=O)c1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)c(-c2ccoc2)s1
InChIInChI=1S/C36H34N4O6S2/c1-36(2,3)46-35(42)38-21-26(19-24-11-6-4-7-12-24)39-34(41)31-20-29(32(47-31)25-16-18-45-23-25)30-22-40(33-28(30)15-10-17-37-33)48(43,44)27-13-8-5-9-14-27/h4-18,20,22-23,26H,19,21H2,1-3H3,(H,38,42)(H,39,41)
InChIKeyWBOSGSSPIIWPTE-UHFFFAOYSA-N
XLogP7.13
TPSA132.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.82
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(furan-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate with MolForge

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Related Compounds

3-[5-(Furan-3-yl)thiophen-2-yl]-7-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridine
CID 164628907
N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-5-(furan-2-yl)thiophene-2-sulfonamide
CID 58230721
2-(aminomethyl)-N-[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-3-phenylpropanamide
CID 24803463
3-amino-N-[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-2-phenylpropanamide
CID 24803625
N-(2-amino-1-phenylethyl)-4-[2-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophene-2-carboxamide
CID 24804613
4-amino-N-[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-2-phenylbutanamide
CID 24804614
2-(aminomethyl)-N-[5-(furan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-3-phenylpropanamide
CID 24804782
N-(3-Methoxybenzyl)-5-(1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-3-carboxamide
CID 57633172
1-Benzenesulfonyl-3-furan-3-yl-5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridine
CID 59812182
Methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]thiophene-2-carboxylate
CID 69102126
[2-benzyl-3-[[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]amino]-3-oxopropyl]-tert-butylcarbamic acid
CID 69102254
N-[(2S)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 69102270

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(furan-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(furan-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate (CID 90722330) is tert-butyl N-[2-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(furan-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(furan-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(furan-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate is CC(C)(C)OC(=O)NCC(Cc1ccccc1)NC(=O)c1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)c(-c2ccoc2)s1.
What is the InChIKey of tert-butyl N-[2-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(furan-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate?
The InChIKey is WBOSGSSPIIWPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O6S2/c1-36(2,3)46-35(42)38-21-26(19-24-11-6-4-7-12-24)39-34(41)31-20-29(32(47-31)25-16-18-45-23-25)30-22-40(33-28(30)15-10-17-37-33)48(43,44)27-13-8-5-9-14-27/h4-18,20,22-23,26H,19,21H2,1-3H3,(H,38,42)(H,39,41).
What are the key properties of tert-butyl N-[2-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(furan-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate?
tert-butyl N-[2-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(furan-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate has a molecular weight of 682.82 g/mol, XLogP of 7.13, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(furan-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate is sourced from PubChem (CID 90722330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).