methyl 6-[(9-methyl-4H-thieno[3,2-c]chromene-2-carbonyl)amino]-1,3-benzodioxole-5-carboxylate

C22H17NO6S — CID 20877822

IUPACmethyl 6-[(9-methyl-4H-thieno[3,2-c]chromene-2-carbonyl)amino]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1NC(=O)c1cc3c(s1)-c1c(C)cccc1OC3)OCO2
InChIInChI=1S/C22H17NO6S/c1-11-4-3-5-15-19(11)20-12(9-27-15)6-18(30-20)21(24)23-14-8-17-16(28-10-29-17)7-13(14)22(25)26-2/h3-8H,9-10H2,1-2H3,(H,23,24)
InChIKeyJTISKDVXTOAJDP-UHFFFAOYSA-N
MW423.45 g/mol
LogP4.38
Rot. Bonds3

About methyl 6-[(9-methyl-4H-thieno[3,2-c]chromene-2-carbonyl)amino]-1,3-benzodioxole-5-carboxylate

methyl 6-[(9-methyl-4H-thieno[3,2-c]chromene-2-carbonyl)amino]-1,3-benzodioxole-5-carboxylate (PubChem CID 20877822) has the molecular formula C22H17NO6S and a molecular weight of 423.45 g/mol. Its IUPAC name is methyl 6-[(9-methyl-4H-thieno[3,2-c]chromene-2-carbonyl)amino]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(9-methyl-4H-thieno[3,2-c]chromene-2-carbonyl)amino]-1,3-benzodioxole-5-carboxylate
PubChem CID20877822
Molecular FormulaC22H17NO6S
Molecular Weight423.45 g/mol
Exact Mass423.08
IUPAC Namemethyl 6-[(9-methyl-4H-thieno[3,2-c]chromene-2-carbonyl)amino]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1NC(=O)c1cc3c(s1)-c1c(C)cccc1OC3)OCO2
InChIInChI=1S/C22H17NO6S/c1-11-4-3-5-15-19(11)20-12(9-27-15)6-18(30-20)21(24)23-14-8-17-16(28-10-29-17)7-13(14)22(25)26-2/h3-8H,9-10H2,1-2H3,(H,23,24)
InChIKeyJTISKDVXTOAJDP-UHFFFAOYSA-N
XLogP4.38
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-[(9-methyl-4H-thieno[3,2-c]chromene-2-carbonyl)amino]-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

N-(4-bromo-2-methylphenyl)-9-methyl-4H-thieno[3,2-c]chromene-2-carboxamide
CID 20877708
9-methyl-N-pyridin-3-yl-4H-thieno[3,2-c]chromene-2-carboxamide
CID 20877802
N-(4-fluorophenyl)-N,9-dimethyl-4H-thieno[3,2-c]chromene-2-carboxamide
CID 20877826
N-(3-acetamido-2-methylphenyl)-4H-thieno[3,2-c]chromene-2-carboxamide
CID 134019153
9-methyl-N-(3-morpholin-4-ylpropyl)-4H-thieno[3,2-c]chromene-2-carboxamide
CID 20877717
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-9-methyl-4H-thieno[3,2-c]chromene-2-carboxamide
CID 20877800
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-9-methyl-4H-thieno[3,2-c]chromene-2-carboxamide
CID 20877747
N-(3-chlorophenyl)-N-ethyl-9-methyl-4H-thieno[3,2-c]chromene-2-carboxamide
CID 20877755
N-(2-fluoro-4-methylphenyl)-4H-thieno[3,2-c]chromene-2-carboxamide
CID 26522788
N-(5-acetamido-2-methoxyphenyl)-4H-thieno[3,2-c]chromene-2-carboxamide
CID 51154942
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-ethyl-5-methylthiophene-2-carboxamide
CID 31483328
N-[2-(propan-2-ylcarbamoylamino)phenyl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 55964946

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(9-methyl-4H-thieno[3,2-c]chromene-2-carbonyl)amino]-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 6-[(9-methyl-4H-thieno[3,2-c]chromene-2-carbonyl)amino]-1,3-benzodioxole-5-carboxylate (CID 20877822) is methyl 6-[(9-methyl-4H-thieno[3,2-c]chromene-2-carbonyl)amino]-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 6-[(9-methyl-4H-thieno[3,2-c]chromene-2-carbonyl)amino]-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 6-[(9-methyl-4H-thieno[3,2-c]chromene-2-carbonyl)amino]-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc2c(cc1NC(=O)c1cc3c(s1)-c1c(C)cccc1OC3)OCO2.
What is the InChIKey of methyl 6-[(9-methyl-4H-thieno[3,2-c]chromene-2-carbonyl)amino]-1,3-benzodioxole-5-carboxylate?
The InChIKey is JTISKDVXTOAJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO6S/c1-11-4-3-5-15-19(11)20-12(9-27-15)6-18(30-20)21(24)23-14-8-17-16(28-10-29-17)7-13(14)22(25)26-2/h3-8H,9-10H2,1-2H3,(H,23,24).
What are the key properties of methyl 6-[(9-methyl-4H-thieno[3,2-c]chromene-2-carbonyl)amino]-1,3-benzodioxole-5-carboxylate?
methyl 6-[(9-methyl-4H-thieno[3,2-c]chromene-2-carbonyl)amino]-1,3-benzodioxole-5-carboxylate has a molecular weight of 423.45 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(9-methyl-4H-thieno[3,2-c]chromene-2-carbonyl)amino]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 20877822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).