8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine

C25H23N3O3S2 — CID 148788828

IUPAC8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine
SMILESCOc1cccc(-c2cc3c(s2)CCc2cnc(Nc4cccc(CS(C)(=O)=O)c4)nc2-3)c1
InChIInChI=1S/C25H23N3O3S2/c1-31-20-8-4-6-17(12-20)23-13-21-22(32-23)10-9-18-14-26-25(28-24(18)21)27-19-7-3-5-16(11-19)15-33(2,29)30/h3-8,11-14H,9-10,15H2,1-2H3,(H,26,27,28)
InChIKeyOLTFJHLYLGZVTP-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.27
Rot. Bonds6

About 8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine

8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine (PubChem CID 148788828) has the molecular formula C25H23N3O3S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine.

Molecular Properties

Compound Name8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine
PubChem CID148788828
Molecular FormulaC25H23N3O3S2
Molecular Weight477.61 g/mol
Exact Mass477.12
IUPAC Name8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine
SMILESCOc1cccc(-c2cc3c(s2)CCc2cnc(Nc4cccc(CS(C)(=O)=O)c4)nc2-3)c1
InChIInChI=1S/C25H23N3O3S2/c1-31-20-8-4-6-17(12-20)23-13-21-22(32-23)10-9-18-14-26-25(28-24(18)21)27-19-7-3-5-16(11-19)15-33(2,29)30/h3-8,11-14H,9-10,15H2,1-2H3,(H,26,27,28)
InChIKeyOLTFJHLYLGZVTP-UHFFFAOYSA-N
XLogP5.27
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(4-methylsulfonylanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol
CID 70947087
3-[2-(3-aminoanilino)-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]phenol
CID 89125799
4-[[8-(3-hydroxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate
CID 70947057
8-methoxy-N-(4-methoxyphenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 18918768
(5Z)-5-(dimethylaminomethylidene)-2-(3-methoxyphenyl)-6,7-dihydro-1-benzothiophen-4-one
CID 67405172
N-[4-[(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)amino]phenyl]acetamide
CID 175796904
4-N-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1-N-(4-nitrophenyl)benzene-1,4-diamine
CID 156788594
3-[8-(3-methoxyanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-1,3-oxazolidin-2-one
CID 67346740
5-fluoro-4-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
CID 86729616
N-(1,3-benzodioxol-5-yl)-8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride
CID 18918792
4-(2-methoxy-3-pyridinyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 66576434
N,N-dimethyl-8-[3-(2-oxopropyl)anilino]-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazoline-2-carboxamide
CID 158478356

Frequently Asked Questions

What is the IUPAC name of 8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine?
The IUPAC name of 8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine (CID 148788828) is 8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine.
What is the SMILES notation for 8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine?
The canonical SMILES for 8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine is COc1cccc(-c2cc3c(s2)CCc2cnc(Nc4cccc(CS(C)(=O)=O)c4)nc2-3)c1.
What is the InChIKey of 8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine?
The InChIKey is OLTFJHLYLGZVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S2/c1-31-20-8-4-6-17(12-20)23-13-21-22(32-23)10-9-18-14-26-25(28-24(18)21)27-19-7-3-5-16(11-19)15-33(2,29)30/h3-8,11-14H,9-10,15H2,1-2H3,(H,26,27,28).
What are the key properties of 8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine?
8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine has a molecular weight of 477.61 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine is sourced from PubChem (CID 148788828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).