ethyl 3-carbamoyl-2-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C19H20N4O4S2 — CID 43969056

IUPACethyl 3-carbamoyl-2-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(Nc3nc4cc(OC)ccc4s3)c2C(N)=O)C1
InChIInChI=1S/C19H20N4O4S2/c1-3-27-19(25)23-7-6-11-14(9-23)28-17(15(11)16(20)24)22-18-21-12-8-10(26-2)4-5-13(12)29-18/h4-5,8H,3,6-7,9H2,1-2H3,(H2,20,24)(H,21,22)
InChIKeyKLVDECWNMJABDR-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.72
Rot. Bonds5

About ethyl 3-carbamoyl-2-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-carbamoyl-2-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 43969056) has the molecular formula C19H20N4O4S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is ethyl 3-carbamoyl-2-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-carbamoyl-2-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID43969056
Molecular FormulaC19H20N4O4S2
Molecular Weight432.53 g/mol
Exact Mass432.09
IUPAC Nameethyl 3-carbamoyl-2-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(Nc3nc4cc(OC)ccc4s3)c2C(N)=O)C1
InChIInChI=1S/C19H20N4O4S2/c1-3-27-19(25)23-7-6-11-14(9-23)28-17(15(11)16(20)24)22-18-21-12-8-10(26-2)4-5-13(12)29-18/h4-5,8H,3,6-7,9H2,1-2H3,(H2,20,24)(H,21,22)
InChIKeyKLVDECWNMJABDR-UHFFFAOYSA-N
XLogP3.72
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-acetyl-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 7158841
2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43968519
ethyl 3-carbamoyl-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993493
ethyl 3-carbamoyl-2-[(3,4-dimethylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4607028
2-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43968709
ethyl 3-carbamoyl-2-[[2-(2-methoxyphenoxy)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993492
ethyl 3-carbamoyl-2-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993535
6-O-ethyl 3-O-methyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16811092
ethyl 3-carbamoyl-2-[(3,5-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3540276
methyl 3-carbamoyl-2-[(4-ethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 7588875
diethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 12015393
ethyl 2-[(3-butoxybenzoyl)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4607041

Frequently Asked Questions

What is the IUPAC name of ethyl 3-carbamoyl-2-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-carbamoyl-2-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 43969056) is ethyl 3-carbamoyl-2-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-carbamoyl-2-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-carbamoyl-2-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(Nc3nc4cc(OC)ccc4s3)c2C(N)=O)C1.
What is the InChIKey of ethyl 3-carbamoyl-2-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is KLVDECWNMJABDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S2/c1-3-27-19(25)23-7-6-11-14(9-23)28-17(15(11)16(20)24)22-18-21-12-8-10(26-2)4-5-13(12)29-18/h4-5,8H,3,6-7,9H2,1-2H3,(H2,20,24)(H,21,22).
What are the key properties of ethyl 3-carbamoyl-2-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 3-carbamoyl-2-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 432.53 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-carbamoyl-2-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 43969056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).