N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]thieno[3,2-b]pyrrole-5-carboxamide

C21H22N2O4S — CID 7437588

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCn1c(C(=O)N(Cc2ccc3c(c2)OCO3)C[C@H]2CCCO2)cc2sccc21
InChIInChI=1S/C21H22N2O4S/c1-22-16-6-8-28-20(16)10-17(22)21(24)23(12-15-3-2-7-25-15)11-14-4-5-18-19(9-14)27-13-26-18/h4-6,8-10,15H,2-3,7,11-13H2,1H3/t15-/m1/s1
InChIKeyUULSUBDUBYAXNR-OAHLLOKOSA-N
MW398.48 g/mol
LogP3.79
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]thieno[3,2-b]pyrrole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 7437588) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID7437588
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCn1c(C(=O)N(Cc2ccc3c(c2)OCO3)C[C@H]2CCCO2)cc2sccc21
InChIInChI=1S/C21H22N2O4S/c1-22-16-6-8-28-20(16)10-17(22)21(24)23(12-15-3-2-7-25-15)11-14-4-5-18-19(9-14)27-13-26-18/h4-6,8-10,15H,2-3,7,11-13H2,1H3/t15-/m1/s1
InChIKeyUULSUBDUBYAXNR-OAHLLOKOSA-N
XLogP3.79
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-[[(2R)-oxolan-2-yl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 7437573
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(oxolan-2-ylmethoxy)propanamide
CID 48849991
N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 95287975
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
CID 7435832
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide
CID 4032304
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93114632
1,3-dimethyl-2,6-dioxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)pyrimidine-4-carboxamide
CID 72921658
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 3284816
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[[(2R)-oxan-2-yl]methoxy]propanamide
CID 94821314
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4107830
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-butyl-N-(oxolan-2-ylmethyl)benzamide
CID 4178537
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide
CID 4278800

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 7437588) is N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]thieno[3,2-b]pyrrole-5-carboxamide is Cn1c(C(=O)N(Cc2ccc3c(c2)OCO3)C[C@H]2CCCO2)cc2sccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is UULSUBDUBYAXNR-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-22-16-6-8-28-20(16)10-17(22)21(24)23(12-15-3-2-7-25-15)11-14-4-5-18-19(9-14)27-13-26-18/h4-6,8-10,15H,2-3,7,11-13H2,1H3/t15-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]thieno[3,2-b]pyrrole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 7437588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).