methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]benzoate

C26H25N3O3S2 — CID 4054090

IUPACmethyl 4-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)C)C3)cc1
InChIInChI=1S/C26H25N3O3S2/c1-15(2)29-13-12-18-21(14-29)34-25(22(18)24-27-19-6-4-5-7-20(19)33-24)28-23(30)16-8-10-17(11-9-16)26(31)32-3/h4-11,15H,12-14H2,1-3H3,(H,28,30)
InChIKeyNDSUTPIOOPBLTQ-UHFFFAOYSA-N
MW491.64 g/mol
LogP5.83
Rot. Bonds5

About methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]benzoate

methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]benzoate (PubChem CID 4054090) has the molecular formula C26H25N3O3S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]benzoate
PubChem CID4054090
Molecular FormulaC26H25N3O3S2
Molecular Weight491.64 g/mol
Exact Mass491.13
IUPAC Namemethyl 4-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)C)C3)cc1
InChIInChI=1S/C26H25N3O3S2/c1-15(2)29-13-12-18-21(14-29)34-25(22(18)24-27-19-6-4-5-7-20(19)33-24)28-23(30)16-8-10-17(11-9-16)26(31)32-3/h4-11,15H,12-14H2,1-3H3,(H,28,30)
InChIKeyNDSUTPIOOPBLTQ-UHFFFAOYSA-N
XLogP5.83
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]benzoate (CID 4054090) is methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)C)C3)cc1.
What is the InChIKey of methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]benzoate?
The InChIKey is NDSUTPIOOPBLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S2/c1-15(2)29-13-12-18-21(14-29)34-25(22(18)24-27-19-6-4-5-7-20(19)33-24)28-23(30)16-8-10-17(11-9-16)26(31)32-3/h4-11,15H,12-14H2,1-3H3,(H,28,30).
What are the key properties of methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]benzoate?
methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]benzoate has a molecular weight of 491.64 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 4054090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).