N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-methoxynaphthalene-2-carboxamide

C27H23N3O2S2 — CID 4626348

IUPACN-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C)C2
InChIInChI=1S/C27H23N3O2S2/c1-30-12-11-18-23(15-30)34-27(24(18)26-28-20-9-5-6-10-22(20)33-26)29-25(31)19-13-16-7-3-4-8-17(16)14-21(19)32-2/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,31)
InChIKeySQMVMXFJPYHIQO-UHFFFAOYSA-N
MW485.63 g/mol
LogP6.43
Rot. Bonds4

About N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-methoxynaphthalene-2-carboxamide

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-methoxynaphthalene-2-carboxamide (PubChem CID 4626348) has the molecular formula C27H23N3O2S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-methoxynaphthalene-2-carboxamide
PubChem CID4626348
Molecular FormulaC27H23N3O2S2
Molecular Weight485.63 g/mol
Exact Mass485.12
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C)C2
InChIInChI=1S/C27H23N3O2S2/c1-30-12-11-18-23(15-30)34-27(24(18)26-28-20-9-5-6-10-22(20)33-26)29-25(31)19-13-16-7-3-4-8-17(16)14-21(19)32-2/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,31)
InChIKeySQMVMXFJPYHIQO-UHFFFAOYSA-N
XLogP6.43
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-methoxynaphthalene-2-carboxamide (CID 4626348) is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-methoxynaphthalene-2-carboxamide is COc1cc2ccccc2cc1C(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C)C2.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-methoxynaphthalene-2-carboxamide?
The InChIKey is SQMVMXFJPYHIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2S2/c1-30-12-11-18-23(15-30)34-27(24(18)26-28-20-9-5-6-10-22(20)33-26)29-25(31)19-13-16-7-3-4-8-17(16)14-21(19)32-2/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,31).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-methoxynaphthalene-2-carboxamide?
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 485.63 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 4626348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).